Summary

IMPPAT Phytochemical identifier: IMPHY010798

Phytochemical name: Schisanhenol acetate

Synonymous chemical names:
schisanhenol acetate

Chemical structure information

SMILES:
COc1c(OC)cc2c(-c3c(CC(C(C2)C)C)cc(c(c3OC)OC)OC)c1OC(=O)C

InChI:
InChI=1S/C25H32O7/c1-13-9-16-11-18(27-4)22(29-6)24(31-8)20(16)21-17(10-14(13)2)12-19(28-5)23(30-7)25(21)32-15(3)26/h11-14H,9-10H2,1-8H3

InChIKey:
OVPHXTVCLYBRDV-UHFFFAOYSA-N

DeepSMILES:
COccOC))ccc-ccCCCC8)C))C)))cccc6OC)))OC)))OC))))))c6OC=O)C

Functional groups:
cOC, cOC(C)=O

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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: 0.972

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Chemical structure download