N-demethylsinomenine
PubChem CID: 9861678
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| Compound Synonyms | N-demethylsinomenine, CHEMBL470653, (1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
|---|---|
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C18H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJJRDCBDIOEIKD-IUUKEHGRSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Compound Name | N-demethylsinomenine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 315.147 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 315.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 315.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.921031278260869 |
| Inchi | InChI=1S/C18H21NO4/c1-22-14-4-3-10-7-12-11-8-15(23-2)13(20)9-18(11,5-6-19-12)16(10)17(14)21/h3-4,8,11-12,19,21H,5-7,9H2,1-2H3/t11-,12+,18-/m0/s1 |
| Smiles | COC1=C(C2=C(C[C@@H]3[C@H]4[C@]2(CCN3)CC(=O)C(=C4)OC)C=C1)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients