Summary

IMPPAT Phytochemical identifier: IMPHY010421

Phytochemical name: Schisanhenol

Synonymous chemical names:
schisanhenol

External chemical identifiers:
CID:13844278, ChEMBL:CHEMBL4214036, ZINC:ZINC000001574836, MolPort-039-339-231

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Chemical structure information

SMILES:
COc1cc2C[C@@H](C)[C@@H](C)Cc3c(-c2c(c1OC)O)c(OC)c(c(c3)OC)OC

InChI:
InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m1/s1

InChIKey:
FYSHYFPJBONYCQ-OLZOCXBDSA-N

DeepSMILES:
COcccC[C@@H]C)[C@@H]C)Ccc-c8cc%12OC)))O)))cOC))ccc6)OC)))OC

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCCc1ccccc1-2

Scaffold Graph/Node level:
C1CCC2CCCCC2C2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzocyclooctadienes lignans

NP-Likeness score: 1.242

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Chemical structure download