(S)-tetrahydropalmatrubine
PubChem CID: 11282465
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| Compound Synonyms | Tetrahydropalmatrubine, (S)-2-methylscoulerine, (S)-tetrahydropalmatrubine, CHEMBL522746, SCHEMBL20759895, BDBM50429053, (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q72547, P21728, P08908, P14416, P28223 |
| Iupac Name | (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT242 |
| Xlogp | 2.9 |
| Molecular Formula | C20H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DKBYSDUFSXFXMP-INIZCTEOSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.373 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.766 |
| Compound Name | (S)-tetrahydropalmatrubine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9472234000000004 |
| Inchi | InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 |
| Smiles | COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all