Summary

IMPPAT Phytochemical identifier: IMPHY004517

Phytochemical name: 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-2-yl]benzene-1,2-diol

Synonymous chemical names:
scirpusin a

External chemical identifiers:
CID:5279245, ZINC:ZINC000014693073

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Chemical structure information

SMILES:
Oc1cc(/C=Cc2ccc(cc2)O)c2c(c1)O[C@H]([C@@H]2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1-/t27-,28+/m1/s1

InChIKey:
VJVQHVVOEFJLIO-HQAJZZHBSA-N

DeepSMILES:
Occc/C=Ccccccc6))O)))))))ccc6)O[C@H][C@@H]5cccO)ccc6)O)))))))cccccc6)O))O

Functional groups:
c/C=Cc, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1cccc2c1C(c1ccccc1)C(c1ccccc1)O2)c1ccccc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCC3OC(C4CCCCC4)C(C4CCCCC4)C23)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CC(C4CCCCC4)C(C4CCCCC4)C23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Oligomeric stibenes

NP-Likeness score: 1.493

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Chemical structure download