Dauricine
PubChem CID: 73400
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| Compound Synonyms | Dauricine, 524-17-4, NSC 36413, UNII-8QTO90G5W5, 8QTO90G5W5, CHEBI:4331, DAURICINE [MI], 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol, NSC-36413, 4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol, Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (R-(R*,R*))-, 4-(((1R)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)-2-(4-(((1R)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)PHENOL, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenol, 6,6'-Di-O-methyldauricoline, [R-(R*,R*)]-4-[(1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]-2-[4-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]phenol, 4-[[(1R)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenol, NSC 36413, , 4-(((1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)-2-(4-(((1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)phenoxy)phenol, 4-(((1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2-(4-(((1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenoxy)phenol, Dauricine (8CI), Dauricine (Standard), CHEMBL442717, SCHEMBL2233953, HY-N0220R, DTXSID90966808, HY-N0220, BDBM50370415, s9295, AKOS037514611, CCG-270271, FD66056, CS-0008258, C09419, Q5228100, Phenol, 4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]- |
|---|---|
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q12809 |
| Iupac Name | 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol |
| Prediction Hob | 0.0 |
| Target Id | NPT98 |
| Xlogp | 6.7 |
| Molecular Formula | C38H44N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQASRZOCERRGBL-ROJLCIKYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.276 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.139 |
| Compound Name | Dauricine |
| 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 |
| Esol | -7.660710556521741 |
| Inchi | InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all