Summary

IMPPAT Phytochemical identifier: IMPHY002152

Phytochemical name: alpha-COLUBRINE

Synonymous chemical names:
alpha colubrine, alpha-colubrine, α-colubrine

External chemical identifiers:
CID:12303796, ChEMBL:CHEMBL2164940, ChEBI:132696, ZINC:ZINC000004887026, FDASRS:42R57747MD

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Chemical structure information

SMILES:
COc1ccc2c(c1)N1C(=O)C[C@H]3[C@H]4[C@H]1[C@@]12CCN2[C@H]1C[C@H]4C(=CCO3)C2

InChI:
InChI=1S/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1

InChIKey:
CAPUGADOGHKUQS-JPPAUQSISA-N

DeepSMILES:
COcccccc6)NC=O)C[C@H][C@H][C@H]6[C@]9CCN[C@H]5C[C@H]9C=CCO%14)))C6

Functional groups:
CC=C(C)C, CN(C)C, COC, cN(C)C(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46

Scaffold Graph/Node level:
OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46

Scaffold Graph level:
CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type

NP-Likeness score: 2.895

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Chemical structure download