S-(-)-7,8-Didehydrocorydalmine
PubChem CID: 49831397
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| Compound Synonyms | CHEBI:70643, S-(-)-7,8-Didehydrocorydalmine, CHEMBL1270645, CHEMBL1618047, BDBM50328689, Q27138976, S-(-)-7,8-didehydrocorydalminium salt 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)-2,3,9-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 | QNOSFYBUFNXOFH-INIZCTEOSA-O |
| Fcsp3 | 0.35 |
| Logs | -2.856 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.283 |
| Compound Name | S-(-)-7,8-Didehydrocorydalmine |
| 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 | -3.4450738000000007 |
| Inchi | InChI=1S/C20H21NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-11,16H,6-8H2,1-3H3/p+1/t16-/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]3CC4=C(C=[N+]3CCC2=C1)C(=C(C=C4)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