Summary

IMPPAT Phytochemical identifier: IMPHY002782

Phytochemical name: Herpetotriol

Synonymous chemical names:
herpetotriol

External chemical identifiers:
CID:101316963

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Chemical structure information

SMILES:
OC/C=C/c1cc(OC)c2c(c1)C(CO)C(O2)c1cc(OC)c2c(c1)C(CO)C(O2)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C30H32O9/c1-35-24-12-17(6-7-23(24)34)27-22(15-33)20-11-18(13-26(37-3)30(20)38-27)28-21(14-32)19-9-16(5-4-8-31)10-25(36-2)29(19)39-28/h4-7,9-13,21-22,27-28,31-34H,8,14-15H2,1-3H3/b5-4+

InChIKey:
PXQVRUJZURVJHF-SNAWJCMRSA-N

DeepSMILES:
OC/C=C/cccOC))ccc6)CCO))CO5)cccOC))ccc6)CCO))CO5)cccccc6)OC)))O

Functional groups:
CO, c/C=C/C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Cc3cc(C4Cc5ccccc5O4)ccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CC(C4CC5CCCCC5O4)CCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCC(C4CC5CCCCC5C4)CC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.461

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Chemical structure download