Northalibroline
PubChem CID: 129021
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| Compound Synonyms | Northalibroline, Demethylnorthalibrine, 120091-14-7, (1S,3S)-1-[[4-hydroxy-3-[4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-ol, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-(4-((1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-, (S-(R*,R*))-, DTXSID30923218, 1-[(4-Hydroxy-3-{4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-3-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC(CC2CCC(CC3CCCC4CCCCC43)CC2)CC(CC2CCCC3CCCCC32)C1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6)C[C@@H]N[C@H]6Ccccccc6)Occcccc6))CCNCCcc6ccO)cc6)OC))))))))))))))))))O)))))))C))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CCCCC43)CC2)C1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,3S)-1-[[4-hydroxy-3-[4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H38N2O6 |
| Scaffold Graph Node Bond Level | c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1 |
| Inchi Key | GREGWBBWKKBCEU-PWXALIIZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | northalibroline |
| Esol Class | Poorly soluble |
| Functional Groups | CNC, C[C@H](O)N(C)C, cO, cOC, cOc |
| Compound Name | Northalibroline |
| Exact Mass | 582.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 582.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H38N2O6/c1-37-30(27-10-9-26(41-2)17-24(27)19-35(37)40)15-22-6-11-31(38)34(16-22)43-25-7-4-21(5-8-25)14-29-28-20-32(39)33(42-3)18-23(28)12-13-36-29/h4-11,16-18,20,29-30,35-36,38-40H,12-15,19H2,1-3H3/t29?,30-,35-/m0/s1 |
| Smiles | CN1[C@H](CC2=C([C@@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)C=CC(=C2)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729