Ochropposinine
PubChem CID: 14634684
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| Compound Synonyms | Ochropposinine, CHEBI:141930, 2-[(2R,3R,12bS)-3-ethyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | OCC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6[nH]cc5cccc6)OC)))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CCCCC12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,3R,12bS)-3-ethyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H30N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 |
| Inchi Key | CMGYMWAXDJQKLJ-DEYYWGMASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | ochropposinine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cOC, c[nH]c |
| Compound Name | Ochropposinine |
| Exact Mass | 358.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.226 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30N2O3/c1-4-13-12-23-7-5-15-16-10-19(25-2)20(26-3)11-17(16)22-21(15)18(23)9-14(13)6-8-24/h10-11,13-14,18,22,24H,4-9,12H2,1-3H3/t13-,14-,18-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1CCO)NC4=CC(=C(C=C34)OC)OC |
| 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 Ochrosia Borbonica (Plant) Rel Props:Reference:ISBN:9788185042084