1-{[4-Hydroxy-3-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenyl]methyl}-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
PubChem CID: 10100278
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| Compound Synonyms | Isoliensinin, 1-[[4-hydroxy-3-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, 1-{[4-hydroxy-3-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenyl]methyl}-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol, 1-{[4-hydroxy-3-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl}oxy)phenyl]methyl}-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, AS-83163 |
|---|---|
| Topological Polar Surface Area | 83.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Description | Alkaloid from the seed embryo of Nelumbo nucifera (East Indian lotus). Isoliensinine is found in coffee and coffee products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[[4-hydroxy-3-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 0.0 |
| Class | Isoquinolines and derivatives |
| Xlogp | 6.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzylisoquinolines |
| Molecular Formula | C37H42N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJPXZTKPPINUKN-UHFFFAOYSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -3.109 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.106 |
| Synonyms | Isoliensinin, Isoliensinine |
| Compound Name | 1-{[4-Hydroxy-3-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenyl]methyl}-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 610.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -7.4467228666666685 |
| Inchi | InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzylisoquinolines |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients