Summary

IMPPAT Phytochemical identifier: IMPHY014151

Phytochemical name: 2,7-Dimethoxy-5-isopropyl-3-methyl-8,1-naphthalene carbolactone

Synonymous chemical names:
2,7-dimethoxy-5-isopropyl-3-methyl-8,1-naphthalene carbolactone

External chemical identifiers:
CID:9994145, ZINC:ZINC000013482748

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Chemical structure information

SMILES:
COc1c(C)cc2c3c1OC(=O)c3c(cc2C(C)C)OC

InChI:
InChI=1S/C17H18O4/c1-8(2)10-7-12(19-4)14-13-11(10)6-9(3)15(20-5)16(13)21-17(14)18/h6-8H,1-5H3

InChIKey:
OBXFGCOBXVGRIP-UHFFFAOYSA-N

DeepSMILES:
COccC)cccc6OC=O)c5ccc9CC)C))))OC

Functional groups:
cOC, cOC(c)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Oc2cccc3cccc1c23

Scaffold Graph/Node level:
OC1OC2CCCC3CCCC1C32

Scaffold Graph level:
CC1CC2CCCC3CCCC1C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 1.266

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Chemical structure download