Summary

IMPPAT Phytochemical identifier: IMPHY005985

Phytochemical name: Precatorine

Synonymous chemical names:
precatorine

External chemical identifiers:
CID:54704420

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Chemical structure information

SMILES:
C[n+]1cccc(c1)C(=O)Oc1c([O-])cc(cc1O)C(=O)O

InChI:
InChI=1S/C14H11NO6/c1-15-4-2-3-8(7-15)14(20)21-12-10(16)5-9(13(18)19)6-11(12)17/h2-7H,1H3,(H2-,16,17,18,19)

InChIKey:
KIDWQBQBVJXTPW-UHFFFAOYSA-N

DeepSMILES:
C[n+]ccccc6)C=O)Occ[O-])cccc6O)))C=O)O

Functional groups:
cC(=O)O, cO, cOC(c)=O, c[O-], c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Oc1ccccc1)c1ccc[nH+]c1

Scaffold Graph/Node level:
OC(OC1CCCCC1)C1CCCNC1

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 0.511

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Chemical structure download