methyl (2R)-2-[(2R,3Z,5S,12bS)-3-ethylidene-5-oxido-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxypropanoate
PubChem CID: 155565298
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| Compound Synonyms | CHEMBL4580078, BDBM50531275 |
|---|---|
| Topological Polar Surface Area | 80.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2R)-2-[(2R,3Z,5S,12bS)-3-ethylidene-5-oxido-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxypropanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Target Id | NPT92 |
| Xlogp | 1.3 |
| Is Pains | True |
| Molecular Formula | C21H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHHVPGGPHFGQKF-LIHLBDDTSA-N |
| Fcsp3 | 0.4761904761904761 |
| Rotatable Bond Count | 4.0 |
| Compound Name | methyl (2R)-2-[(2R,3Z,5S,12bS)-3-ethylidene-5-oxido-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxypropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9321504666666667 |
| Inchi | InChI=1S/C21H26N2O4/c1-3-13-11-23(26)9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)27-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3+/t16-,17-,19-,23-/m0/s1 |
| Smiles | C/C=C/1\C[N@+]2(CCC3=C([C@@H]2C[C@@H]1[C@H](CO)C(=O)OC)NC4=CC=CC=C34)[O-] |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients