Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013175

Phytochemical name: Nigellidine

Synonymous chemical names:
Nigellidine, nigellidine

External chemical identifiers:
CID:CID_136828302

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Chemical structure information

SMILES:
Cc1cc(=O)c2-c(c1)n1CCCCn1c2c1ccc(cc1)O

InChI:
InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11,21H,2-3,8-9H2,1H3

InChIKey:
HJKNBAAMIKPHJF-UHFFFAOYSA-N

DeepSMILES:
Cccc=O)c-cc6)nCCCCn6c9cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2n3n(c(-c4ccccc4)c1-2)CCCC3

Scaffold Graph/Node level:
OC1CCCC2C1C(C1CCCCC1)N1CCCCN21

Scaffold Graph level:
CC1CCCC2C3CCCCC3C(C3CCCCC3)C12

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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