Summary

IMPPAT Phytochemical identifier: IMPHY012400

Phytochemical name: Kadsurin

Synonymous chemical names:
kadsurin

External chemical identifiers:
CID:171064, ChEMBL:CHEMBL559796, ChEBI:67453, ZINC:ZINC000015270773, MolPort-044-754-143

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Chemical structure information

SMILES:
COc1cc2C[C@@H](C)[C@@H](C)[C@H](c3c(-c2c(c1OC)OC)c(OC)c1c(c3)OCO1)OC(=O)C

InChI:
InChI=1S/C25H30O8/c1-12-8-15-9-17(27-4)22(28-5)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-18-23(25(20)30-7)32-11-31-18/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21-/m1/s1

InChIKey:
QUGMSTJBNZWXQS-SQHYZVFZSA-N

DeepSMILES:
COcccC[C@@H]C)[C@@H]C)[C@H]cc-c8cc%12OC)))OC))))cOC))ccc6)OCO5))))))))OC=O)C

Functional groups:
CC(=O)OC, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3

Scaffold Graph/Node level:
C1CCC2CC3OCOC3CC2C2CCCCC2C1

Scaffold Graph level:
C1CC2CC3CCCCC4CCCCC4C3CC2C1

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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: 1.985

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Chemical structure download