Summary

IMPPAT Phytochemical identifier: IMPHY002966

Phytochemical name: beta-COLUBRINE

Synonymous chemical names:
beta colubrine, beta-colubrine, β-colubrine

External chemical identifiers:
CID:251890, ChEMBL:CHEMBL1994566, ChEBI:132697, ZINC:ZINC000004805016, FDASRS:PEK2HDB6QQ

---

Chemical structure information

SMILES:
COc1ccc2c(c1)[C@]13CCN4[C@H]1C[C@@H]1[C@@H]5[C@@H]3N2C(=O)C[C@@H]5OCC=C1C4

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

InChIKey:
ZTHVHELPCLGXHF-JPPAUQSISA-N

DeepSMILES:
COcccccc6)[C@]CCN[C@H]5C[C@@H][C@@H][C@@H]9N%12C=O)C[C@@H]6OCC=C%11C%15

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

---

Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46

Scaffold Graph level:
CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16

---

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: 2.815

---

Chemical structure download