Summary

IMPPAT Phytochemical identifier: IMPHY004857

Phytochemical name: Withasomnine

Synonymous chemical names:
withasomnine

External chemical identifiers:
CID:442877, ChEBI:10042

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Chemical structure information

SMILES:
c1ccc(cc1)c1cnn2c1CCC2

InChI:
InChI=1S/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2

InChIKey:
FOJCJLSJZFQCID-UHFFFAOYSA-N

DeepSMILES:
cccccc6))ccnnc5CCC5

Functional groups:
cnn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2cnn3c2CCC3)cc1

Scaffold Graph/Node level:
C1CCC(C2CNN3CCCC23)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Pyrazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -1.168

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Chemical structure download