Thalistine
PubChem CID: 156596
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | thalistine, 75352-25-9, DTXSID10226330, (1S)-6,7-dimethoxy-1-[[4-methoxy-3-[4-[[(6S)-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol, 5-Isoquinolinol, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-((4-methoxy-3-(4-(((6S)-6,7,8,9-tetrahydro-4-methoxy-7-methyl-1,3-dioxolo(4,5-f)isoquinolin-6-yl)methyl)phenoxy)phenyl)methyl)-2-methyl-, (1S)-, (1S)-6,7-dimethoxy-1-((4-methoxy-3-(4-(((6S)-4-methoxy-7-methyl-8,9-dihydro-6H-(1,3)dioxolo(4,5-f)isoquinolin-6-yl)methyl)phenoxy)phenyl)methyl)-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol, DTXCID10148821 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC(CC2CCC(CC3CCCC4C5CCCC5CCC34)CC2)CC(CC2CCCC3CCCCC32)C1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccOC))cc6OCO5)))))))))))))))))))))C[C@@H]NC)CCcc6ccOC))cc6O))OC |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4C3CCC3OCOC34)CC2)C1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-6,7-dimethoxy-1-[[4-methoxy-3-[4-[[(6S)-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H44N2O8 |
| Scaffold Graph Node Bond Level | c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4c3ccc3c4OCO3)cc2)c1 |
| Inchi Key | OLUBXTYZCRTRJK-CONSDPRKSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | thalistine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, c1cOCO1, cO, cOC, cOc |
| Compound Name | Thalistine |
| Exact Mass | 668.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.31 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 668.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H44N2O8/c1-40-15-13-26-28(20-34(44-4)38(46-6)36(26)42)31(40)18-24-9-12-32(43-3)33(19-24)49-25-10-7-23(8-11-25)17-30-29-21-35(45-5)39-37(47-22-48-39)27(29)14-16-41(30)2/h7-12,19-21,30-31,42H,13-18,22H2,1-6H3/t30-,31-/m0/s1 |
| Smiles | CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)O)OC)OC)OC)OC)OCO3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729