Isositsirikine
PubChem CID: 6436828
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| Compound Synonyms | Isositsirikine, (16R)-E-Isositsirikine, 16-epi-Isositsirikine, 6519-27-3, 16R,19E-isositsirikine, methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate, NSC 282700, NSC 338932, (16R,19E)-isositsirikine, 17,18-Secoyohimban-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16S,19E)-, CHEMBL3940308, SCHEMBL23675913, CHEBI:70508, DTXSID401317258, HY-N0959, AKOS032948969, FS-8676, Corynan-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16R,19E)-, CS-0016094, Q27138840 |
|---|---|
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RGXKJLTVROJBKZ-LZNZQLKFSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.809 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.499 |
| Compound Name | Isositsirikine |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.195243846153847 |
| 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/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1 |
| Smiles | C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1[C@H](CO)C(=O)OC)NC4=CC=CC=C34 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients