Usambarine
PubChem CID: 442121
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| Compound Synonyms | Usambarine, 35226-29-0, (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine, CHEBI:9911, CHEMBL1214432, DTXSID20331742, C09250, (2S,3R,12bS)-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine, AC1L9CA8, (2S,3R,12bS)-2-(((1S)-2-methyl-1,3,4,9-tetrahydropyrido(3,4-b)indol-1-yl)methyl)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizine, (2S,3R,12bS)-3-ethenyl-2-(((1S)-2-methyl-1,3,4,9-tetrahydropyrido(3,4-b)indol-1-yl)methyl)-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizine, DTXCID70282836, Q27108513 |
|---|---|
| Topological Polar Surface Area | 38.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C30H34N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JICXOAIUPFUZPK-DXBSEXLMSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.893 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.634 |
| Compound Name | Usambarine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.278 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 450.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.229670705882354 |
| Inchi | InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/t19-,20-,27-,28-/m0/s1 |
| Smiles | CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Usambarensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all