Thalbaicalidine
PubChem CID: 10384584
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| Compound Synonyms | Thalbaicalidine, (6aR)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-3-ol, (6aR)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-3-ol, (6aR)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol, (6aR)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-ol, CHEMBL518061, 66186-95-6 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (6aR)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHOVKGFICRPUBN-CQSZACIVSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.156 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.536 |
| Compound Name | Thalbaicalidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.110373488888889 |
| Inchi | InChI=1S/C21H25NO5/c1-22-7-6-12-17-14(22)8-11-9-15(24-2)16(25-3)10-13(11)18(17)20(26-4)21(27-5)19(12)23/h9-10,14,23H,6-8H2,1-5H3/t14-/m1/s1 |
| Smiles | CN1CCC2=C3[C@H]1CC4=CC(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all