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Alpha-Colubrine

PubChem CID: 12303796

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Compound Synonyms alpha-COLUBRINE, 3-Methoxystrychnine, 509-44-4, 3-Methoxystrychnidin-10-one, UNII-42R57747MD, Strychnidin-10-one, 3-methoxy-, .ALPHA.-COLUBRINE, 42R57747MD, 11-METHOXYSTRYCHNINE, .ALPHA.-COLUBRINE [MI], CHEBI:132696, (4aR,5aS,8aR,13aS,15aS,15bR)-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one, DTXSID90965139, a-Colubrine, (4aR,5aS,8aR,13aS,15aS,15bR)-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo(3,2,1-ij)oxepino(2,3,4-de)pyrrolo(2,3-h)quinolin-14-one, (4aR,5aS,8aR,13aS,15aS,15bR)-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo(3,2,1-ij)oxepino(2,3,4-de)pyrrolo(2,3-h)quinoline-14-one, (4aR,5aS,8aR,13aS,15aS,15bR)-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one, CHEMBL2164940, DTXCID001392816, Strychnidin-10-one, 3-methoxy-(9CI), Q27258568
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 42.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16
Np Classifier Class Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type
Deep Smiles COcccccc6)NC=O)C[C@H][C@H][C@H]6[C@]9CCN[C@H]5C[C@H]9C=CCO%14)))C6
Heavy Atom Count 27.0
Classyfire Class Strychnos alkaloids
Scaffold Graph Node Level OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46
Isotope Atom Count 0.0
Molecular Complexity 737.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (4aR,5aS,8aR,13aS,15aS,15bR)-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 1.9
Gsk 4 400 Rule True
Molecular Formula C22H24N2O3
Scaffold Graph Node Bond Level O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
Prediction Swissadme 1.0
Inchi Key CAPUGADOGHKUQS-JPPAUQSISA-N
Silicos It Class Soluble
Fcsp3 0.5909090909090909
Logs -3.374
Rotatable Bond Count 1.0
Logd 2.245
Synonyms alpha colubrine, alpha-colubrine, α-colubrine
Esol Class Soluble
Functional Groups CC=C(C)C, CN(C)C, COC, cN(C)C(C)=O, cOC
Compound Name Alpha-Colubrine
Prediction Hob Swissadme 1.0
Exact Mass 364.179
Formal Charge 0.0
Monoisotopic Mass 364.179
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 364.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.3950034444444452
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
Smiles COC1=CC2=C(C=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5
Nring 7.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tryptophan alkaloids

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