Summary

IMPPAT Phytochemical identifier: IMPHY001790

Phytochemical name: 1H-Naphtho(2,3-c)pyran-1-one, 3,4-dihydro-9,10-dihydroxy-7-methoxy-3-methylene-

Synonymous chemical names:
isotoralactone

External chemical identifiers:
CID:157661, ZINC:ZINC000006017938

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Chemical structure information

SMILES:
COc1cc2cc3CC(=C)OC(=O)c3c(c2c(c1)O)O

InChI:
InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h4-6,16-17H,1,3H2,2H3

InChIKey:
GEZBDPPVXYFNMG-UHFFFAOYSA-N

DeepSMILES:
COcccccCC=C)OC=O)c6cc%10cc%14)O)))O

Functional groups:
cC(=O)OC(=C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1Cc2cc3ccccc3cc2C(=O)O1

Scaffold Graph/Node level:
CC1CC2CC3CCCCC3CC2C(O)O1

Scaffold Graph level:
CC1CC(C)C2CC3CCCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

ClassyFire Subclass: Naphthopyranones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthalenes and derivatives

NP-Likeness score: 1.967

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Chemical structure download