Summary

IMPPAT Phytochemical identifier: IMPHY002833

Phytochemical name: (2,4-dihydroxyphenyl)-[(1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone

Synonymous chemical names:
kuwanon y

External chemical identifiers:
CID:14334307, ZINC:ZINC000230075609

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Chemical structure information

SMILES:
Oc1ccc(c(c1)O)/C=C/c1cc(O)c(c(c1)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O

InChI:
InChI=1S/C34H30O9/c1-17-10-25(23-8-6-21(36)15-28(23)39)32(34(43)24-9-7-22(37)16-29(24)40)26(11-17)33-30(41)12-18(13-31(33)42)2-3-19-4-5-20(35)14-27(19)38/h2-9,11-16,25-26,32,35-42H,10H2,1H3/b3-2+/t25-,26+,32-/m1/s1

InChIKey:
YYUHPJKWIHNMSV-UJOAHLBMSA-N

DeepSMILES:
Occcccc6)O))/C=C/cccO)ccc6)O))[C@H]C=CC)C[C@@H][C@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O

Functional groups:
CC(C)=CC, c/C=C/c, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)C1C(c2ccc(C=Cc3ccccc3)cc2)C=CCC1c1ccccc1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(CCC2CCCCC2)CC1

Scaffold Graph level:
CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids, Flavonoids

NP Classifier Class: Chalcones, Monomeric stilbenes, Oligomeric stibenes

NP-Likeness score: 1.314

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Chemical structure download