Dihydrousambarensine
PubChem CID: 136099744
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| Compound Synonyms | dihydrousambarensine, (2R,3Z,12bS)-2-(4,9-dihydro-3H-pyrido(3,4-b)indol-1-ylmethyl)-3-ethylidene-2,4,6,7,7a,12,12a,12b-octahydro-1H-indolo(2,3-a)quinolizine, (2R,3Z,12bS)-2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethylidene-2,4,6,7,7a,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizine, CHEMBL520569 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3Z,12bS)-2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethylidene-2,4,6,7,7a,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizine |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C29H32N4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JBQRORTXNDQJOM-AGDKNOKHSA-N |
| Fcsp3 | 0.4137931034482758 |
| Logs | -5.064 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.382 |
| Compound Name | Dihydrousambarensine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.263 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.6052022363636365 |
| Inchi | InChI=1S/C29H32N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-10,19,23,27,29,31-32H,11-17H2,1H3/b18-2+/t19-,23?,27-,29?/m0/s1 |
| Smiles | C/C=C/1\CN2CCC3C([C@@H]2C[C@@H]1CC4=NCCC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Usambarensis (Plant) Rel Props:Source_db:cmaup_ingredients