Summary

IMPPAT Phytochemical identifier: IMPHY007396

Phytochemical name: Plumbagic acid

Synonymous chemical names:
plumbagic acid

External chemical identifiers:
CID:92468470, ZINC:ZINC000014660285

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Chemical structure information

SMILES:
OC(=O)C[C@H](C(=O)c1cccc(c1O)O)C

InChI:
InChI=1S/C11H12O5/c1-6(5-9(13)14)10(15)7-3-2-4-8(12)11(7)16/h2-4,6,12,16H,5H2,1H3,(H,13,14)/t6-/m1/s1

InChIKey:
SGNALGPYOOQHOT-ZCFIWIBFSA-N

DeepSMILES:
OC=O)C[C@H]C=O)cccccc6O))O)))))))C

Functional groups:
CC(=O)O, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 0.878

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Chemical structure download