Thalifasine
PubChem CID: 10372546
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| Compound Synonyms | Thalifasine, (6aS)-8-(4-(((1S)-5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenoxy)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-3-ol, (6aS)-8-(4-(((1S)-5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenoxy)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-3-ol, (6aS)-8-[4-[[(1S)-5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol, (6aS)-8-[4-[[(1S)-5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-ol, CHEMBL510732 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (6aS)-8-[4-[[(1S)-5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C40H46N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKZGCTOQBIITDP-VMPREFPWSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.892 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.253 |
| Compound Name | Thalifasine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 698.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.634575894117648 |
| Inchi | InChI=1S/C40H46N2O9/c1-41-15-13-23-25(19-30(45-3)37(47-5)34(23)43)28(41)17-21-9-11-22(12-10-21)51-36-27-18-29-32-24(14-16-42(29)2)35(44)40(50-8)39(49-7)33(32)26(27)20-31(46-4)38(36)48-6/h9-12,19-20,28-29,43-44H,13-18H2,1-8H3/t28-,29-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)O)OC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all