Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007675

Phytochemical name: Supinidine

Synonymous chemical names:
supinidine, Supinidine

External chemical identifiers:
CID:CID_164663, ChEBI:CHEBI:9360, SureChEMBL:SCHEMBL19317459

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Chemical structure information

SMILES:
OCC1=CCN2[C@H]1CCC2

InChI:
InChI=1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/t8-/m0/s1

InChIKey:
XMJAZPFSQQKHEG-QMMMGPOBSA-N

DeepSMILES:
OCC=CCN[C@H]5CCC5

Functional groups:
CO, CC=C(C)C, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 1.522

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Chemical structure download