Thalifaberidine
PubChem CID: 157828
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| Compound Synonyms | Thalifaberidine, 160568-13-8, 6',8-Desmethylthalifaberine, DTXSID00166938, (6aS)-8-[4-[[(1S)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol, (6aS)-8-[4-[[(1S)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol, 4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-8-(4-((1,2,3,4-tetrahydro-6-hydroxy-7-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (S-(R*,R*))-, (6aS)-8-(4-(((1S)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenoxy)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-9-ol, (6aS)-8-(4-(((1S)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenoxy)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-9-ol, CHEMBL446572, DTXCID1089429, NSC676431, NSC-676431, NCI60_027040, 4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-8-(4-((1,2,3,4-tetrahydro-6-hydroxy-7-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (S-(R*,R*)) |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (6aS)-8-[4-[[(1S)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C39H44N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASHXFBBPKYCWEY-VMPREFPWSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.494 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.496 |
| Compound Name | Thalifaberidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.31 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 668.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.547528379591837 |
| Inchi | InChI=1S/C39H44N2O8/c1-40-14-12-22-17-30(42)31(44-3)19-25(22)28(40)16-21-8-10-23(11-9-21)49-36-27-18-29-33-24(13-15-41(29)2)37(46-5)39(48-7)38(47-6)34(33)26(27)20-32(45-4)35(36)43/h8-11,17,19-20,28-29,42-43H,12-16,18H2,1-7H3/t28-,29-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)O)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)O)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