Laudanidine
PubChem CID: 442304
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| Compound Synonyms | Laudanidine, (-)-Laudanidine, Tritopine, Tritopin, L-Laudanine, 301-21-3, Laudanine, (-)-, Laudanidine, (-)-, UNII-B04I522B9Q, B04I522B9Q, 5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenol, Phenol, 2-methoxy-5-(((1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-, AKOS000277075, C09555, AC1L9CKK, (-)-laudanine, 5-[((1R)-6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol, 5-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-methoxyphenol, LAUDANIDINE [MI], SureCN679495, SCHEMBL679495, CHEBI:76105, DTXSID101031318, NS00094131, Q27145755, (R)-5-((6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)-2-methoxyphenol, 5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxy-phenol |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPYHGNAJOKCMAQ-MRXNPFEDSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.446 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.149 |
| Compound Name | Laudanidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 343.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 343.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.098622600000001 |
| Inchi | InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all