Summary

IMPPAT Phytochemical identifier: IMPHY000354

Phytochemical name: (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

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

External chemical identifiers:
CID:102067319, ZINC:ZINC000006018794

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Chemical structure information

SMILES:
COc1ccc2c(c1)[C@@]13CCN4[C@@]3(O)C[C@@H]3[C@@H]5[C@@H]1N2C(=O)C[C@@H]5OCC=C3C4

InChI:
InChI=1S/C22H24N2O4/c1-27-13-2-3-16-15(8-13)21-5-6-23-11-12-4-7-28-17-9-18(25)24(16)20(21)19(17)14(12)10-22(21,23)26/h2-4,8,14,17,19-20,26H,5-7,9-11H2,1H3/t14-,17-,19-,20-,21-,22+/m0/s1

InChIKey:
IAXQXCLSCCGKFA-FCGMOTLLSA-N

DeepSMILES:
COcccccc6)[C@]CCN[C@@]5O)C[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@@](C)(C)O, 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: 2.738

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Chemical structure download