Summary

IMPPAT Phytochemical identifier: IMPHY014373

Phytochemical name: Virolane

Synonymous chemical names:
virolane

External chemical identifiers:
CID:21722171, ChEMBL:CHEMBL4086047, ZINC:ZINC000013340322

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Chemical structure information

SMILES:
COc1ccc(c(c1)O)CCCc1ccc2c(c1)OCO2

InChI:
InChI=1S/C17H18O4/c1-19-14-7-6-13(15(18)10-14)4-2-3-12-5-8-16-17(9-12)21-11-20-16/h5-10,18H,2-4,11H2,1H3

InChIKey:
NJMMBJPOBWRSGZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)O))CCCcccccc6)OCO5

Functional groups:
c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCc2ccc3c(c2)OCO3)cc1

Scaffold Graph/Node level:
C1CCC(CCCC2CCC3OCOC3C2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCC3CCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP-Likeness score: 0.405

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Chemical structure download