Summary

IMPPAT Phytochemical identifier: IMPHY013005

Phytochemical name: Heteroclitin D

Synonymous chemical names:
heteroclitin d

External chemical identifiers:
CID:10367978, ChEMBL:CHEMBL485478, ZINC:ZINC000038660797, MolPort-039-141-250

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@@H]1[C@H](C)[C@H](C)CC2=CC(=C(C(=O)[C@@]32c2c1cc1OCOc1c2OC3)OC)OC)/C

InChI:
InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1

InChIKey:
CGWKMZYZZCWGCK-YSKMNHBWSA-N

DeepSMILES:
C/C=CC=O)O[C@@H][C@H]C)[C@H]C)CC=CC=CC=O)[C@]6cc%12ccOCOc5c9OC%12)))))))))))))OC)))OC)))))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC=C2CCCCc3cc4c(c5c3C12CO5)OCO4

Scaffold Graph/Node level:
OC1CCCC2CCCCC3CC4OCOC4C4OCC12C34

Scaffold Graph level:
CC1CCCC2CCCCC3CC4CCCC4C4CCC12C34

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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: 2.911

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Chemical structure download