Summary

IMPPAT Phytochemical identifier: IMPHY010240

Phytochemical name: Deoxyschisandrin

Synonymous chemical names:
deoxyschisandrin

External chemical identifiers:
CID:9802006, ChEMBL:CHEMBL490126, ZINC:ZINC000001546997

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Chemical structure information

SMILES:
COc1c2-c3c(C[C@@H]([C@H](Cc2cc(c1OC)OC)C)C)cc(c(c3OC)OC)OC

InChI:
InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14-/m0/s1

InChIKey:
JEJFTTRHGBKKEI-KBPBESRZSA-N

DeepSMILES:
COcc-ccC[C@@H][C@H]Cc8ccc%12OC)))OC))))))C))C)))cccc6OC)))OC)))OC

Functional groups:
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: 0.795

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Chemical structure download