Summary

IMPPAT Phytochemical identifier: IMPHY000437

Phytochemical name: Nigellidine

Synonymous chemical names:
nigellidine, nigellidine-indazole

External chemical identifiers:
CID:101253695

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Chemical structure information

SMILES:
O=C1C=C/C(=C2/N3CCCCN3c3c2c(O)cc(c3)C)/C=C1

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/h4-7,10-11,22H,2-3,8-9H2,1H3

InChIKey:
ZINUOPVDMQHHAW-UHFFFAOYSA-N

DeepSMILES:
O=CC=C/C=C/NCCCCN6cc/9cO)ccc6)C)))))))))))))/C=C6

Functional groups:
CN1ccC(=C2C=CC(=O)C=C2)N1C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=C2c3ccccc3N3CCCCN23)C=C1

Scaffold Graph/Node level:
OC1CCC(C2C3CCCCC3N3CCCCN23)CC1

Scaffold Graph level:
CC1CCC(C2C3CCCCC3C3CCCCC32)CC1

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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: 0.194

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Chemical structure download