Summary

IMPPAT Phytochemical identifier: IMPHY001800

Phytochemical name: Nigellicine

Synonymous chemical names:
nigellicine

External chemical identifiers:
CID:11402337, ChEBI:168947, ZINC:ZINC000195853999

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Chemical structure information

SMILES:
Cc1cc(=O)c2-c(c1)n1CCCCn1c2C(=O)O

InChI:
InChI=1S/C13H14N2O3/c1-8-6-9-11(10(16)7-8)12(13(17)18)15-5-3-2-4-14(9)15/h6-7H,2-5H2,1H3,(H,17,18)

InChIKey:
FEJTUHSIRAJLOJ-UHFFFAOYSA-N

DeepSMILES:
Cccc=O)c-cc6)nCCCCn6c9C=O)O

Functional groups:
c=O, cC(=O)O, cn(C)n(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2n3n(cc1-2)CCCC3

Scaffold Graph/Node level:
OC1CCCC2C1CN1CCCCN21

Scaffold Graph level:
CC1CCCC2C1CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrazoles

ClassyFire Subclass: Indazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.104

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Chemical structure download