(-)-Cornigerine
PubChem CID: 10000015
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| Compound Synonyms | (-)-Cornigerine, CHEMBL282984, BDBM50014873, 1N-[3,13-dimethoxy-4-oxo-(6S)-4,6,7,8-tetrahydroheptaleno[1'',2'':4,5]benzo[d][1,3]dioxol-6-yl]acetamide(cornigerine), 1N-[3,13-dimethoxy-4-oxo-(6S)-4,6,7,8-tetrahydroheptaleno[2'',1'':4,5]benzo[d][1,3]dioxol-6-yl]acetamide (Cornigerine) |
|---|---|
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | N-[(9S)-5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl]acetamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C21H21NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCYAJVOKJAFSES-HNNXBMFYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.666 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.594 |
| Compound Name | (-)-Cornigerine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.21605142857143 |
| Inchi | InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23)/t15-/m0/s1 |
| Smiles | CC(=O)N[C@H]1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colchicum Brachyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients