L-8-Oxotetrahydropalmatine
PubChem CID: 157076
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| Compound Synonyms | L-8-Oxotetrahydropalmatine, 77519-57-4, DTXSID60228223, 8H-Dibenzo(a,g)quinolizin-8-one, 5,6,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (S)-, CHEMBL468804, DTXCID80150714 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aS)-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMFHLLHXYQJPJS-HNNXBMFYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.875 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.774 |
| Compound Name | L-8-Oxotetrahydropalmatine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9970742888888893 |
| Inchi | InChI=1S/C21H23NO5/c1-24-16-6-5-13-9-15-14-11-18(26-3)17(25-2)10-12(14)7-8-22(15)21(23)19(13)20(16)27-4/h5-6,10-11,15H,7-9H2,1-4H3/t15-/m0/s1 |
| Smiles | COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2=O)OC)OC)C=C1)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pericampylus Glaucus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polyalthia Longifolia (Plant) Rel Props:Source_db:npass_chem_all