Summary

IMPPAT Phytochemical identifier: IMPHY008236

Phytochemical name: Schisantherin A

Synonymous chemical names:
gomisin c

External chemical identifiers:
CID:151529, ChEMBL:CHEMBL404875, ChEBI:9048, ZINC:ZINC000004098927, FDASRS:873480KS4A, MolPort-005-932-873

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Chemical structure information

SMILES:
COc1cc2c(-c3c(cc4c(c3OC)OCO4)C[C@@H]([C@]([C@H]2OC(=O)c2ccccc2)(C)O)C)c(c1OC)OC

InChI:
InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1

InChIKey:
UFCGDBKFOKKVAC-DSASHONVSA-N

DeepSMILES:
COcccc-cccccc6OC)))OCO5))))))C[C@@H][C@][C@H]8OC=O)cccccc6)))))))))C)O))C)))))cc6OC)))OC

Functional groups:
CO, c1cOCO1, cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCc2cc3c(cc2-c2ccccc21)OCO3)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCC2CC3OCOC3CC2C2CCCCC12)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCC2CC3CCCC3CC2C2CCCCC12)C1CCCCC1

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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: 1.674

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Chemical structure download