Magnoline
PubChem CID: 362563
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| Compound Synonyms | Magnoline, NSC626646, 1-[[4-[2-hydroxy-5-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, (+)-Berbamunine, 6859-66-1, CHEBI:6642, SCHEMBL2823145, AAA48518, magnoline (stereochemistry undefined), NSC-626646, C06515, Q27107286, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[(1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]phenyl]methyl-6-methoxy-2-methyl-, [S-(R*,S*)]-, 7-Isoquinolinol,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[(1,2,3,4-tetra hydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl) methyl]phenoxy]phenyl]methyl-6-methoxy-2-methyl-, [S-(R*,S*)]- |
|---|---|
| Topological Polar Surface Area | 94.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[[4-[2-hydroxy-5-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C36H40N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDABVSXGAMFQQH-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.643 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.0 |
| Compound Name | Magnoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.289 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 596.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.226825163636366 |
| Inchi | InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients