Summary

IMPPAT Phytochemical identifier: IMPHY014175

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

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

External chemical identifiers:
CID:10445925, ChEMBL:CHEMBL250049, ZINC:ZINC000038877901

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Chemical structure information

SMILES:
COc1cc(C(C)C)c2c3c1C(=O)Oc3c(c(c2)C)O

InChI:
InChI=1S/C16H16O4/c1-7(2)9-6-11(19-4)13-12-10(9)5-8(3)14(17)15(12)20-16(13)18/h5-7,17H,1-4H3

InChIKey:
XSUYKFNENYNSMG-UHFFFAOYSA-N

DeepSMILES:
COcccCC)C))ccc6C=O)Oc5ccc9)C))O

Functional groups:
cO, 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

ClassyFire Subclass: Naphthols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 1.468

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Chemical structure download