Summary

IMPPAT Phytochemical identifier: IMPHY004498

Phytochemical name: Canniprene

Synonymous chemical names:
canniprene

External chemical identifiers:
CID:53439651, ChEMBL:CHEMBL4082457, ZINC:ZINC000013383072, SureChEMBL:SCHEMBL12954547, MolPort-035-706-528

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Chemical structure information

SMILES:
COc1cc(CCc2ccc(c(c2CC=C(C)C)O)OC)cc(c1)O

InChI:
InChI=1S/C21H26O4/c1-14(2)5-9-19-16(8-10-20(25-4)21(19)23)7-6-15-11-17(22)13-18(12-15)24-3/h5,8,10-13,22-23H,6-7,9H2,1-4H3

InChIKey:
NGQFSSVGVDXEOE-UHFFFAOYSA-N

DeepSMILES:
COcccCCcccccc6CC=CC)C)))))O))OC))))))))ccc6)O

Functional groups:
CC=C(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Monomeric stilbenes

NP-Likeness score: 1.469

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Chemical structure download