Summary

IMPPAT Phytochemical identifier: IMPHY008291

Phytochemical name: (12S,13R)-9-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2(10),3,8,15,17-pentaen-19-one

Synonymous chemical names:
heteroclitin g

External chemical identifiers:
CID:101630513

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Chemical structure information

SMILES:
COC1=C(OC)C(=O)C23C(=C1)C[C@H]([C@]3(C)Cc1c2c(OC)c2c(c1O)OCO2)C

InChI:
InChI=1S/C22H24O7/c1-10-6-11-7-13(25-3)16(26-4)20(24)22(11)14-12(8-21(10,22)2)15(23)18-19(17(14)27-5)29-9-28-18/h7,10,23H,6,8-9H2,1-5H3/t10-,21+,22?/m1/s1

InChIKey:
NHHDUOLOCUZQIE-FEELHUIYSA-N

DeepSMILES:
COC=COC))C=O)CC=C6)C[C@H][C@]5C)Ccc8cOC))ccc6O))OCO5))))))))))C

Functional groups:
COC1=C(OC)C(=O)CC(C)=C1, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC=C2CCC3Cc4cc5c(cc4C123)OCO5

Scaffold Graph/Node level:
OC1CCCC2CCC3CC4CC5OCOC5CC4C123

Scaffold Graph level:
CC1CCCC2CCC3CC4CC5CCCC5CC4C123

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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: 2.255

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Chemical structure download