beta-Colubrine
PubChem CID: 251890
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| Compound Synonyms | beta-COLUBRINE, COLUBRINE, BETA, 2-Methoxystrychnidin-10-one, 509-36-4, Strychnine, 2-methoxy-, .beta.-Colubrine, 2-Methoxy strychnine, 2-Methoxy-strychnine, PEK2HDB6QQ, UNII-PEK2HDB6QQ, Strychnidin-10-one, 2-methoxy-, 10-METHOXYSTRYCHNINE, 2-Methoxystrychnine, NSC 72862, NSC-72862, .BETA.-COLUBRINE [MI], CHEBI:132697, NSC72862, (4aR,5aS,8aR,13aS,15aS,15bR)-10-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, MLS002693787, b-Colubrine, ss-Colubrin, (4aR,5aS,8aR,13aS,15aS,15bR)-10-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, CHEMBL1994566, DTXSID301031421, Strychnidin-10-one, 2-methoxy-(9CI), NCI60_041585, C22930, Q27286513 |
|---|---|
| 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)[C@]CCN[C@H]5C[C@@H][C@@H][C@@H]9N%12C=O)C[C@@H]6OCC=C%11C%15 |
| 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)-10-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 | ZTHVHELPCLGXHF-JPPAUQSISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.331 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.877 |
| Synonyms | beta colubrine, beta-colubrine, β-colubrine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, COC, cN(C)C(C)=O, cOC |
| Compound Name | beta-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 | -3.3635034444444454 |
| 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 |
| Smiles | COC1=CC2=C(C=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Colubrina (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Strychnos Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042138