Summary

IMPPAT Phytochemical identifier: IMPHY007804

Phytochemical name: 2-Isopropenyl-2,3-dihydronaphtho[2,3-b]furan-4,9-dione

Synonymous chemical names:
dehydroiso-alpha-lapachone

External chemical identifiers:
CID:364109, ChEMBL:CHEMBL221630

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Chemical structure information

SMILES:
CC(=C)C1CC2=C(O1)C(=O)c1c(C2=O)cccc1

InChI:
InChI=1S/C15H12O3/c1-8(2)12-7-11-13(16)9-5-3-4-6-10(9)14(17)15(11)18-12/h3-6,12H,1,7H2,2H3

InChIKey:
ZDMOREUAQLXRCQ-UHFFFAOYSA-N

DeepSMILES:
CC=C)CCC=CO5)C=O)ccC6=O))cccc6

Functional groups:
C=C(C)C, O=C1ccC(=O)C2=C1CCO2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(OCC2)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2OCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.826

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Chemical structure download