Summary

IMPPAT Phytochemical identifier: IMPHY001781

Phytochemical name: 1-Naphthalenecarboxaldehyde, 2,7-dihydroxy-8-methoxy-6-methyl-4-(1-methylethyl)-

Synonymous chemical names:
2,7-dihydroxy-6-methyl-8-methoxy-1-naphthalenecarbaldehyde, isohemigossypol, isohemigossypol-1-methyl ether

External chemical identifiers:
CID:157642, ChEMBL:CHEMBL401282, ZINC:ZINC000006070385

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Chemical structure information

SMILES:
COc1c(O)c(C)cc2c1c(C=O)c(cc2C(C)C)O

InChI:
InChI=1S/C16H18O4/c1-8(2)10-6-13(18)12(7-17)14-11(10)5-9(3)15(19)16(14)20-4/h5-8,18-19H,1-4H3

InChIKey:
QWFNWXJYYIVFBK-UHFFFAOYSA-N

DeepSMILES:
COccO)cC)ccc6cC=O))ccc6CC)C))))O

Functional groups:
cC=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2ccccc2c1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 1.401

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Chemical structure download