Usambarensine
PubChem CID: 5281413
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| Compound Synonyms | Usambarensine, 36150-14-8, (2R,3E,12bS)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine, CHEBI:9910, CHEMBL490322, 17-Norcorynan, 19,20-didehydro-16-(9H-pyrido(3,4-b)indol-1-yl)-, (19E)-, AC1NQYFE, 17-Norcorynan, 19,20-didehydro-16-(9H-pyrido[3,4-b]indol-1-yl)-, (19E)-, (2R,3E,12bS)-3-ethylidene-2-(9H-pyrido(3,4-b)indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo(2,3-a)quinolizine, SureCN168639, SCHEMBL168639, DTXSID901317653, C09249, Q27108512 |
|---|---|
| Topological Polar Surface Area | 47.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3E,12bS)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C29H28N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUMZOPMHFVDIMF-NLLHOBBWSA-N |
| Fcsp3 | 0.2758620689655172 |
| Logs | -5.114 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.636 |
| Compound Name | Usambarensine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.231 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.071073533333334 |
| Inchi | InChI=1S/C29H28N4/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/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1 |
| Smiles | C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=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;npass_chem_all