S-(-)-7,8-Didehydro-10-O-demethylxylopinine
PubChem CID: 49831395
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| Compound Synonyms | CHEBI:70642, S-(-)-7,8-Didehydro-10-O-demethylxylopinine, CHEMBL1270548, CHEMBL1617999, BDBM50328688, Q27138975, S-(-)-7,8-Didehydro-10-O-demethylxylopinine trifluoroacetate |
|---|---|
| Topological Polar Surface Area | 50.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aS)-2,3,11-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H22NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | CQJQKNXOVRQJAK-INIZCTEOSA-O |
| Fcsp3 | 0.35 |
| Logs | -3.145 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.038 |
| Compound Name | S-(-)-7,8-Didehydro-10-O-demethylxylopinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.155 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 340.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6637738000000004 |
| Inchi | InChI=1S/C20H21NO4/c1-23-18-9-13-6-16-15-10-20(25-3)19(24-2)8-12(15)4-5-21(16)11-14(13)7-17(18)22/h7-11,16H,4-6H2,1-3H3/p+1/t16-/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4C=[N+]3CCC2=C1)O)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients