Summary

IMPPAT Phytochemical identifier: IMPHY002555

Phytochemical name: Heterophyllin

Synonymous chemical names:
heterophyllin

External chemical identifiers:
CID:14557105, ChEMBL:CHEMBL461821, ChEBI:171988, ZINC:ZINC000015273917

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Chemical structure information

SMILES:
CC(=CCc1c(oc2c(c1=O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)c1cc(O)c(cc1O)O)C

InChI:
InChI=1S/C30H32O7/c1-15(2)7-9-17-25(34)24-26(35)18-11-12-30(5,6)37-28(18)19(10-8-16(3)4)29(24)36-27(17)20-13-22(32)23(33)14-21(20)31/h7-8,11-14,31-33,35H,9-10H2,1-6H3

InChIKey:
CBYLXVCMCVXUQQ-UHFFFAOYSA-N

DeepSMILES:
CC=CCccoccc6=O))cO)ccc6CC=CC)C)))))OCC=C6))C)C)))))))))cccO)ccc6O)))O)))))))))C

Functional groups:
CC=C(C)C, c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 2.403

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Chemical structure download