4-((6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl)-2-((6-Methoxy-1-((4-Methoxyphenyl)Methyl)-2-Methyl-3,4-Dihydro-1H-Isoquinolin-7-Yl)Oxy)Phenol
PubChem CID: 398793
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| Compound Synonyms | Neferine, 12'-O-Methylliensinine, Neferin, 2292-16-2, 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol, 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl}oxy)phenol, 4-((6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl)-2-((6-Methoxy-1-((4-Methoxyphenyl)Methyl)-2-Methyl-3,4-Dihydro-1H-Isoquinolin-7-Yl)Oxy)Phenol, CHEMBL1986816, NSC708929, CID 398793, NSC-708929, NCI60_038489 |
|---|---|
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Description | Alkaloid from the seed embryo of Nelumbo nucifera (East Indian lotus). Neferine is found in coffee and coffee products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol |
| Prediction Hob | 0.0 |
| Class | Isoquinolines and derivatives |
| Xlogp | 6.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzylisoquinolines |
| Molecular Formula | C38H44N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIBATSHDJRIUJK-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.681 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.191 |
| Synonyms | 12'-O-Methylliensinine, Neferin, Neferine |
| Compound Name | 4-((6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl)-2-((6-Methoxy-1-((4-Methoxyphenyl)Methyl)-2-Methyl-3,4-Dihydro-1H-Isoquinolin-7-Yl)Oxy)Phenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.32 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 624.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -7.660710556521741 |
| Inchi | InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzylisoquinolines |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Mullesua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all