Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009499

Phytochemical name: Dehydro-alpha-lapachone

Synonymous chemical names:
dehydro-alpha-lapachone, xyloidone, dehydro-α-lapachone, Dehydro-alpha-lapachone, Dehydro-α-lapachone

External chemical identifiers:
CID:CID_72734, ChEMBL:CHEMBL272253, ZINC:ZINC000000338411, FDASRS:305WY61CUF, SureChEMBL:SCHEMBL3617968, MolPort-001-796-602

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Chemical structure information

SMILES:
O=C1C2=C(C=CC(O2)(C)C)C(=O)c2c1cccc2

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

InChIKey:
OWFHAMHRUCUSRM-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=CCO6)C)C))))C=O)cc6cccc6

Functional groups:
O=C1ccC(=O)C2=C1C=CCO2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(OCC=C2)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2OCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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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: Naphthoquinones

NP-Likeness score: 1.951

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Chemical structure download