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Phenylpropanoids and polyketides

Phenylpropaniods are organic compounds characterized by having an aromatic ring and a three-carbon propene tail. Polyketides are compounds characterized by having two or more carbonyl functional groups connected with a single carbon atom.
Angucyclines (2)
Anthracyclines (30)
Cinnamaldehydes (9)
Cinnamic acids and derivatives (62)
Cinnamyl alcohols (4)
Coumarins and derivatives (118)
Depsides and depsidones (28)
Diarylheptanoids (33)
Flavonoids (187)
Isocoumarins and derivatives (3)
Isoflavonoids (51)
Linear 1 3-diarylpropanoids (30)
Macrolactams (25)
Macrolide lactams (37)
Macrolides and analogues (8)
Ochratoxins and related substances (7)
Phenylpropanoic acids (94)
Stilbenes (37)
Tannins (16)
Tetracyclines (54)

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Rutin, 97+%

CAS: 207671-50-9 Molecular Formula: C27H30O16 Molecular Weight (g/mol): 610.52 MDL Number: MFCD01319140 InChI Key: IKGXIBQEEMLURG-NVPNHPEKSA-N Synonym: rutin,rutoside,phytomelin,quercetin 3-rutinoside,birutan,eldrin,myrticolorin,venoruton,3-rutinosyl quercetin,bioflavonoid PubChem CID: 5280805 ChEBI: CHEBI:28527 IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

EDGE
PubChem CID 5280805
CAS 207671-50-9
Molecular Weight (g/mol) 610.52
ChEBI CHEBI:28527
MDL Number MFCD01319140
SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Synonym rutin,rutoside,phytomelin,quercetin 3-rutinoside,birutan,eldrin,myrticolorin,venoruton,3-rutinosyl quercetin,bioflavonoid
IUPAC Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
InChI Key IKGXIBQEEMLURG-NVPNHPEKSA-N
Molecular Formula C27H30O16
3

Daidzein, 98%

CAS: 486-66-8 Molecular Formula: C15H10O4 Molecular Weight (g/mol): 254.24 MDL Number: MFCD00016954 InChI Key: ZQSIJRDFPHDXIC-UHFFFAOYSA-N Synonym: daidzein,4',7-dihydroxyisoflavone,daidzeol,7,4'-dihydroxyisoflavone,7-hydroxy-3-4-hydroxyphenyl-4h-chromen-4-one,diadzein,7-hydroxy-3-4-hydroxyphenyl-4h-1-benzopyran-4-one,4h-1-benzopyran-4-one, 7-hydroxy-3-4-hydroxyphenyl,7-hydroxy-3-4-hydroxyphenyl chromen-4-one,7-hydroxy-3-4-hydroxyphenyl-4-benzopyrone PubChem CID: 5281708 ChEBI: CHEBI:28197 IUPAC Name: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O

PubChem CID 5281708
CAS 486-66-8
Molecular Weight (g/mol) 254.24
ChEBI CHEBI:28197
MDL Number MFCD00016954
SMILES C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
Synonym daidzein,4',7-dihydroxyisoflavone,daidzeol,7,4'-dihydroxyisoflavone,7-hydroxy-3-4-hydroxyphenyl-4h-chromen-4-one,diadzein,7-hydroxy-3-4-hydroxyphenyl-4h-1-benzopyran-4-one,4h-1-benzopyran-4-one, 7-hydroxy-3-4-hydroxyphenyl,7-hydroxy-3-4-hydroxyphenyl chromen-4-one,7-hydroxy-3-4-hydroxyphenyl-4-benzopyrone
IUPAC Name 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
InChI Key ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Molecular Formula C15H10O4
5

Chrysin, 99+%

CAS: 480-40-0 Molecular Formula: C15H10O4 Molecular Weight (g/mol): 254.24 MDL Number: MFCD00006834 InChI Key: RTIXKCRFFJGDFG-UHFFFAOYSA-N Synonym: chrysin,5,7-dihydroxyflavone,chrysine,5,7-dihydroxy-2-phenyl-4h-chromen-4-one,crysin,4h-1-benzopyran-4-one, 5,7-dihydroxy-2-phenyl,unii-3cn01f5zj5,flavone, 5,7-dihydroxy,5,7-dihydroxy-2-phenyl-4h-1-benzopyran-4-one,chembl117 PubChem CID: 5281607 ChEBI: CHEBI:75095 IUPAC Name: 5,7-dihydroxy-2-phenylchromen-4-one SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

PubChem CID 5281607
CAS 480-40-0
Molecular Weight (g/mol) 254.24
ChEBI CHEBI:75095
MDL Number MFCD00006834
SMILES C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Synonym chrysin,5,7-dihydroxyflavone,chrysine,5,7-dihydroxy-2-phenyl-4h-chromen-4-one,crysin,4h-1-benzopyran-4-one, 5,7-dihydroxy-2-phenyl,unii-3cn01f5zj5,flavone, 5,7-dihydroxy,5,7-dihydroxy-2-phenyl-4h-1-benzopyran-4-one,chembl117
IUPAC Name 5,7-dihydroxy-2-phenylchromen-4-one
InChI Key RTIXKCRFFJGDFG-UHFFFAOYSA-N
Molecular Formula C15H10O4
6

Genistein, 99%, synthetic

CAS: 446-72-0 Molecular Formula: C15H10O5 Molecular Weight (g/mol): 270.24 MDL Number: MFCD00016952 InChI Key: TZBJGXHYKVUXJN-UHFFFAOYSA-N Synonym: genistein,prunetol,genisteol,4',5,7-trihydroxyisoflavone,genisterin,sophoricol,5,7,4'-trihydroxyisoflavone,bonistein,5,7-dihydroxy-3-4-hydroxyphenyl-4h-chromen-4-one,genestein PubChem CID: 5280961 ChEBI: CHEBI:28088 IUPAC Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

PubChem CID 5280961
CAS 446-72-0
Molecular Weight (g/mol) 270.24
ChEBI CHEBI:28088
MDL Number MFCD00016952
SMILES OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
Synonym genistein,prunetol,genisteol,4',5,7-trihydroxyisoflavone,genisterin,sophoricol,5,7,4'-trihydroxyisoflavone,bonistein,5,7-dihydroxy-3-4-hydroxyphenyl-4h-chromen-4-one,genestein
IUPAC Name 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
InChI Key TZBJGXHYKVUXJN-UHFFFAOYSA-N
Molecular Formula C15H10O5
7

7-Hydroxycoumarin, 99%

CAS: 93-35-6 Molecular Formula: C9H6O3 Molecular Weight (g/mol): 162.14 MDL Number: MFCD00006878 InChI Key: ORHBXUUXSCNDEV-UHFFFAOYSA-N Synonym: 7-hydroxycoumarin,umbelliferone,7-hydroxy-2h-chromen-2-one,hydrangin,skimmetin,7-hydroxycoumarine,7-oxycoumarin,hydrangine,skimmetine,umbelliferon PubChem CID: 5281426 ChEBI: CHEBI:27510 SMILES: OC1=CC=C2C=CC(=O)OC2=C1

PubChem CID 5281426
CAS 93-35-6
Molecular Weight (g/mol) 162.14
ChEBI CHEBI:27510
MDL Number MFCD00006878
SMILES OC1=CC=C2C=CC(=O)OC2=C1
Synonym 7-hydroxycoumarin,umbelliferone,7-hydroxy-2h-chromen-2-one,hydrangin,skimmetin,7-hydroxycoumarine,7-oxycoumarin,hydrangine,skimmetine,umbelliferon
InChI Key ORHBXUUXSCNDEV-UHFFFAOYSA-N
Molecular Formula C9H6O3
9

Esculin hydrate, 97%

CAS: 531-75-9 Molecular Formula: C15H16O9 Molecular Weight (g/mol): 340.28 MDL Number: MFCD00149492 InChI Key: XHCADAYNFIFUHF-TYKRLAFXNA-N Synonym: esculin,aesculin,esculoside,--esculin,polychrome,6,7-dihydroxycoumarin-6-o-glucoside,aesculinum,esculine,esculetin 6-o-glucoside,6,7-dihydroxycoumarin 6-glucoside PubChem CID: 5281417 ChEBI: CHEBI:4853 IUPAC Name: 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

PubChem CID 5281417
CAS 531-75-9
Molecular Weight (g/mol) 340.28
ChEBI CHEBI:4853
MDL Number MFCD00149492
SMILES OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
Synonym esculin,aesculin,esculoside,--esculin,polychrome,6,7-dihydroxycoumarin-6-o-glucoside,aesculinum,esculine,esculetin 6-o-glucoside,6,7-dihydroxycoumarin 6-glucoside
IUPAC Name 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
InChI Key XHCADAYNFIFUHF-TYKRLAFXNA-N
Molecular Formula C15H16O9
10

Doxorubicin hydrochloride, MP Biomedicals™

CAS: 25316-40-9 Molecular Formula: C27H30ClNO11 Molecular Weight (g/mol): 579.98 MDL Number: MFCD00077757,MFCD00077757,MFCD00941448 InChI Key: MWWSFMDVAYGXBV-FGBJBKNOSA-N Synonym: doxorubicin hydrochloride,adriamycin,doxorubicin hcl,adriacin,adriblastina,rubex,adriamycin hydrochloride,adriblastin,adriamycin pfs PubChem CID: 129626538 IUPAC Name: hydrogen (8S,10S)-10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione chloride SMILES: [H+].[Cl-].COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3OC3CC(N)C(O)C(C)O3)C(=O)CO)C(O)=C1C2=O

PubChem CID 129626538
CAS 25316-40-9
Molecular Weight (g/mol) 579.98
MDL Number MFCD00077757,MFCD00077757,MFCD00941448
SMILES [H+].[Cl-].COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3OC3CC(N)C(O)C(C)O3)C(=O)CO)C(O)=C1C2=O
Synonym doxorubicin hydrochloride,adriamycin,doxorubicin hcl,adriacin,adriblastina,rubex,adriamycin hydrochloride,adriblastin,adriamycin pfs
IUPAC Name hydrogen (8S,10S)-10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione chloride
InChI Key MWWSFMDVAYGXBV-FGBJBKNOSA-N
Molecular Formula C27H30ClNO11
11

Benzoin, 98%

CAS: 119-53-9 Molecular Formula: C14H12O2 Molecular Weight (g/mol): 212.25 MDL Number: MFCD00004496 InChI Key: ISAOCJYIOMOJEB-UHFFFAOYNA-N Synonym: benzoin,2-hydroxy-2-phenylacetophenone,benzoylphenylcarbinol,benzoin tincture,+--benzoin,ethanone, 2-hydroxy-1,2-diphenyl,bitter almond oil camphor,phenylbenzoyl carbinol,2-hydroxy-1,2-diphenylethan-1-one,alpha-hydroxybenzyl phenyl ketone PubChem CID: 8400 ChEBI: CHEBI:17682 IUPAC Name: 2-hydroxy-1,2-diphenylethanone SMILES: OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1

PubChem CID 8400
CAS 119-53-9
Molecular Weight (g/mol) 212.25
ChEBI CHEBI:17682
MDL Number MFCD00004496
SMILES OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1
Synonym benzoin,2-hydroxy-2-phenylacetophenone,benzoylphenylcarbinol,benzoin tincture,+--benzoin,ethanone, 2-hydroxy-1,2-diphenyl,bitter almond oil camphor,phenylbenzoyl carbinol,2-hydroxy-1,2-diphenylethan-1-one,alpha-hydroxybenzyl phenyl ketone
IUPAC Name 2-hydroxy-1,2-diphenylethanone
InChI Key ISAOCJYIOMOJEB-UHFFFAOYNA-N
Molecular Formula C14H12O2
12

Phloretin, 98%

CAS: 60-82-2 Molecular Formula: C15H14O5 Molecular Weight (g/mol): 274.27 MDL Number: MFCD00002288 InChI Key: VGEREEWJJVICBM-UHFFFAOYSA-N Synonym: phloretin,dihydronaringenin,3-4-hydroxyphenyl-1-2,4,6-trihydroxyphenyl propan-1-one,phloretol,3-4-hydroxyphenyl-1-2,4,6-trihydroxyphenyl-1-propanone,unii-s5j5oe47mk,1-propanone, 3-4-hydroxyphenyl-1-2,4,6-trihydroxyphenyl,ccris 7459,beta-p-hydroxyphenyl phloropropiophenone,2',4',6'-trihydroxy-3-p-hydroxyphenyl propiophenone PubChem CID: 4788 ChEBI: CHEBI:17276 IUPAC Name: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O

PubChem CID 4788
CAS 60-82-2
Molecular Weight (g/mol) 274.27
ChEBI CHEBI:17276
MDL Number MFCD00002288
SMILES C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
Synonym phloretin,dihydronaringenin,3-4-hydroxyphenyl-1-2,4,6-trihydroxyphenyl propan-1-one,phloretol,3-4-hydroxyphenyl-1-2,4,6-trihydroxyphenyl-1-propanone,unii-s5j5oe47mk,1-propanone, 3-4-hydroxyphenyl-1-2,4,6-trihydroxyphenyl,ccris 7459,beta-p-hydroxyphenyl phloropropiophenone,2',4',6'-trihydroxy-3-p-hydroxyphenyl propiophenone
IUPAC Name 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
InChI Key VGEREEWJJVICBM-UHFFFAOYSA-N
Molecular Formula C15H14O5
13

Benzoin methyl ether, 97%

CAS: 3524-62-7 Molecular Formula: C15H14O2 Molecular Weight (g/mol): 226.275 MDL Number: MFCD00008492 InChI Key: BQZJOQXSCSZQPS-UHFFFAOYSA-N Synonym: benzoin methyl ether,methyl benzoin,benzoin methyl ester,o-methylbenzoin,2-methoxy-2-phenylacetophenone,nisso cure mbo,ethanone, 2-methoxy-1,2-diphenyl,acetophenone, 2-methoxy-2-phenyl,qcu 3,alpha-methoxydeoxybenzoin PubChem CID: 98097 IUPAC Name: 2-methoxy-1,2-diphenylethanone SMILES: COC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2

PubChem CID 98097
CAS 3524-62-7
Molecular Weight (g/mol) 226.275
MDL Number MFCD00008492
SMILES COC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2
Synonym benzoin methyl ether,methyl benzoin,benzoin methyl ester,o-methylbenzoin,2-methoxy-2-phenylacetophenone,nisso cure mbo,ethanone, 2-methoxy-1,2-diphenyl,acetophenone, 2-methoxy-2-phenyl,qcu 3,alpha-methoxydeoxybenzoin
IUPAC Name 2-methoxy-1,2-diphenylethanone
InChI Key BQZJOQXSCSZQPS-UHFFFAOYSA-N
Molecular Formula C15H14O2
14

Dibenzoylmethane, 98%

CAS: 120-46-7 Molecular Formula: C15H12O2 Molecular Weight (g/mol): 224.26 MDL Number: MFCD00003085 InChI Key: NZZIMKJIVMHWJC-UHFFFAOYSA-N Synonym: dibenzoylmethane,1,3-diphenyl-1,3-propanedione,2-benzoylacetophenone,phenyl phenacyl ketone,1,3-propanedione, 1,3-diphenyl,rhodiastab 83,omega-benzoylacetophenone,dibenzoyl-methane,karenzu dk2,unii-ans7me8okc PubChem CID: 8433 ChEBI: CHEBI:75417 IUPAC Name: 1,3-diphenylpropane-1,3-dione SMILES: C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2

PubChem CID 8433
CAS 120-46-7
Molecular Weight (g/mol) 224.26
ChEBI CHEBI:75417
MDL Number MFCD00003085
SMILES C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2
Synonym dibenzoylmethane,1,3-diphenyl-1,3-propanedione,2-benzoylacetophenone,phenyl phenacyl ketone,1,3-propanedione, 1,3-diphenyl,rhodiastab 83,omega-benzoylacetophenone,dibenzoyl-methane,karenzu dk2,unii-ans7me8okc
IUPAC Name 1,3-diphenylpropane-1,3-dione
InChI Key NZZIMKJIVMHWJC-UHFFFAOYSA-N
Molecular Formula C15H12O2
15

Chalcone, 97%

CAS: 94-41-7 Molecular Formula: C15H12O Molecular Weight (g/mol): 208.26 MDL Number: MFCD00003082 InChI Key: DQFBYFPFKXHELB-VAWYXSNFSA-N Synonym: chalcone,trans-chalcone,e-chalcone,benzalacetophenone,chalkone,benzylideneacetophenone,phenyl styryl ketone,cinnamophenone,2-benzalacetophenone,2-benzylideneacetophenone PubChem CID: 637760 ChEBI: CHEBI:48965 SMILES: O=C(\C=C\C1=CC=CC=C1)C1=CC=CC=C1

PubChem CID 637760
CAS 94-41-7
Molecular Weight (g/mol) 208.26
ChEBI CHEBI:48965
MDL Number MFCD00003082
SMILES O=C(\C=C\C1=CC=CC=C1)C1=CC=CC=C1
Synonym chalcone,trans-chalcone,e-chalcone,benzalacetophenone,chalkone,benzylideneacetophenone,phenyl styryl ketone,cinnamophenone,2-benzalacetophenone,2-benzylideneacetophenone
InChI Key DQFBYFPFKXHELB-VAWYXSNFSA-N
Molecular Formula C15H12O