Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011771

Phytochemical name: Isoplumbagin

Synonymous chemical names:
naphthsaritone, Isoplumbagin, isoplumbagin

External chemical identifiers:
CID:CID_375105, ChEMBL:CHEMBL1988478, ChEBI:CHEBI:173524, SureChEMBL:SCHEMBL4304001, MolPort-046-774-401

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Chemical structure information

SMILES:
O=C1C=C(C)C(=O)c2c1cccc2O

InChI:
InChI=1S/C11H8O3/c1-6-5-9(13)7-3-2-4-8(12)10(7)11(6)14/h2-5,12H,1H3

InChIKey:
ZMOIGGHUSNHCAB-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)C=O)cc6cccc6O

Functional groups:
CC1=CC(=O)ccC1=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthalenes and derivatives, Naphthoquinones

NP-Likeness score: 1.836

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Chemical structure download