Ambap76-66-4
PubChem CID: 117829480
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| Compound Synonyms | Mitrinermine, Rhynchophylline, Rhyncophylline, AC1NQYF8, Ambap76-66-4, CHEMBL5290807, SCHEMBL16409850 |
|---|---|
| Topological Polar Surface Area | 67.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (E)-2-[(3R,6'R,7'S)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DAXYUDFNWXHGBE-PRMJBSFUSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.259 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.016 |
| Compound Name | Ambap76-66-4 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7092226285714296 |
| Inchi | InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19?,22+/m0/s1 |
| Smiles | CC[C@H]1CN2CC[C@]3(C2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients