methyl (2S)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
PubChem CID: 155512850
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| Compound Synonyms | CHEMBL4438036, BDBM50531278 |
|---|---|
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2S)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT92 |
| Xlogp | 2.4 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JGKCGXVOATXMRM-CKNFYHOISA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.666 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.077 |
| Compound Name | methyl (2S)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.507243846153847 |
| Inchi | InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,13,16-17,19,22,24H,1,8-12H2,2H3/t13-,16-,17+,19+/m0/s1 |
| Smiles | COC(=O)[C@H](CO)[C@H]1C[C@@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients