Summary

IMPPAT Phytochemical identifier: IMPHY000500

Phytochemical name: Cerpegin

Synonymous chemical names:
cerpegin

Chemical structure information

SMILES:
O=C1OC(c2c1c(=O)[nH]cc2)(C)C

InChI:
InChI=1S/C9H9NO3/c1-9(2)5-3-4-10-7(11)6(5)8(12)13-9/h3-4H,1-2H3,(H,10,11)

InChIKey:
KHMVIOWJEDISGR-UHFFFAOYSA-N

DeepSMILES:
O=COCcc5c=O)[nH]cc6))))))C)C

Functional groups:
c=O, cC(=O)OC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2cc[nH]c(=O)c21

Scaffold Graph/Node level:
OC1NCCC2COC(O)C21

Scaffold Graph level:
CC1CCCC2CCC(C)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridinecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 1.056

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Chemical structure download