1-[[4-hydroxy-3-[5-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID: 155554219
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| Compound Synonyms | CHEMBL4548293, BDBM50508729 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[[4-hydroxy-3-[5-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT439, NPT204 |
| Xlogp | 6.0 |
| Molecular Formula | C37H42N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDAADIWFPFZNRU-UHFFFAOYSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -2.585 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.9 |
| Compound Name | 1-[[4-hydroxy-3-[5-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 626.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.310536956521741 |
| Inchi | InChI=1S/C37H42N2O7/c1-38-12-10-24-18-34(44-4)31(41)20-26(24)28(38)14-22-6-8-30(40)36(16-22)46-37-17-23(7-9-33(37)43-3)15-29-27-21-32(42)35(45-5)19-25(27)11-13-39(29)2/h6-9,16-21,28-29,40-42H,10-15H2,1-5H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)OC)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients