Summary
IMPPAT Phytochemical identifier: IMPHY014165
Phytochemical name: Napabucasin
Synonymous chemical names:2-acetyl-naphtho(2,3-b)furan-4,9-dione, 2-acetyl-naphtho-[2,3-b] furan-4,9-dione, 2-acetylnaphthol[2,3-b]furan-4,9-dione
External chemical identifiers:CID:10331844, ChEMBL:CHEMBL64130, ZINC:ZINC000013306865, FDASRS:Z1HHM49K7O, SureChEMBL:SCHEMBL1883845, MolPort-039-101-321
Chemical structure information
SMILES:
CC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1InChI:
InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3InChIKey:
DPHUWDIXHNQOSY-UHFFFAOYSA-NDeepSMILES:
CC=O)cccco5)C=O)ccC6=O))cccc6Functional groups:
cC(C)=O, cC(c)=O, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2occc21Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2OCCC12Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Naphthofurans
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Naphthalenes
NP Classifier Class: Naphthoquinones
NP-Likeness score: 0.962
Chemical structure download
