Summary
IMPPAT Phytochemical identifier: IMPHY000330
Phytochemical name: Pseudo-alpha-colubrine
Synonymous chemical names:pseudo-alpha-colubrine
External chemical identifiers:CID:102067318, ZINC:ZINC000085508560
Chemical structure information
SMILES:
COc1ccc2c(c1)N1C(=O)C[C@H]3[C@H]4[C@H]1[C@@]12CCN2[C@@]1(O)C[C@H]4C(=CCO3)C2InChI:
InChI=1S/C22H24N2O4/c1-27-13-2-3-15-16(8-13)24-18(25)9-17-19-14-10-22(26)21(15,20(19)24)5-6-23(22)11-12(14)4-7-28-17/h2-4,8,14,17,19-20,26H,5-7,9-11H2,1H3/t14-,17-,19-,20-,21-,22+/m0/s1InChIKey:
INVSLAPXYYHYAD-FCGMOTLLSA-NDeepSMILES:
COcccccc6)NC=O)C[C@H][C@H][C@H]6[C@]9CCN[C@@]5O)C[C@H]9C=CCO%14)))C6Functional groups:
CC=C(C)C, CN(C)[C@@](C)(C)O, COC, cN(C)C(C)=O, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46Scaffold Graph/Node level:
OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46Scaffold Graph level:
CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Strychnos alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Aspidosperma-Iboga hybrid type (Vinca alkaloids)
NP-Likeness score: 2.843
Chemical structure download