7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((5-hydroxy-4-methoxy-2-((5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)phenyl)methyl)-6-methoxy-2-methyl-, (S-(R*,R*))-
PubChem CID: 3085252
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| Compound Synonyms | 62724-08-7, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((5-hydroxy-4-methoxy-2-((5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)phenyl)methyl)-6-methoxy-2-methyl-, (S-(R*,R*))-, Thalipine, DTXSID10211807, (S-(R*,R*))-1,2,3,4-Tetrahydro-1-((5-hydroxy-4-methoxy-2-((5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)phenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccOcccC[C@@H]NC)CCcc6c-c%10cc%14OC)))))cOC))cc6)OC))))))))))))))))ccc6O)))C[C@@H]NC)CCcc6ccO)cc6)OC |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-1-[[2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-5-hydroxy-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H44N2O8 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1 |
| Inchi Key | YUHPJUJTENZURH-NSOVKSMOSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | thalipine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((5-hydroxy-4-methoxy-2-((5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)phenyl)methyl)-6-methoxy-2-methyl-, (S-(R*,R*))- |
| 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/c1-40-10-8-21-15-32(44-3)30(43)18-25(21)27(40)13-24-14-29(42)33(45-4)20-31(24)49-35-17-23-12-28-37-22(9-11-41(28)2)16-36(47-6)39(48-7)38(37)26(23)19-34(35)46-5/h14-20,27-28,42-43H,8-13H2,1-7H3/t27-,28-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)O)OC)OC)OC |
| 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 Foetidum (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:ISBN:9788185042114