(S)-N-Methylcoclaurine
PubChem CID: 440584
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| Compound Synonyms | (S)-N-Methylcoclaurine, 3423-07-2, N-Methylcoclaurine, Coclaurine, N-methyl-, NGK4QA23PL, (+)-S-N-Methylcoclaurine, (+)-(S)-N-Methylcoclaurine, UNII-NGK4QA23PL, (S)-N-Methyl-coclaurine, CHEBI:17041, (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, (1S)-1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinol, 1alpha-(4-Hydroxybenzyl)-2-methyl-1,2,3,4-tetrahydro-6-methoxyisoquinoline-7-ol, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-, (1S)-, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-, (S)-, (1S)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol, (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol, CHEMBL513109, SCHEMBL1627504, DTXSID90955772, C05176, Q27102185 |
|---|---|
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P14679 |
| Iupac Name | (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 1.0 |
| Class | Isoquinolines and derivatives |
| Xlogp | 3.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzylisoquinolines |
| Molecular Formula | C18H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BOKVLBSSPUTWLV-INIZCTEOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.057 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.766 |
| Synonyms | (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol |
| Compound Name | (S)-N-Methylcoclaurine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 299.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.816930363636364 |
| Inchi | InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzylisoquinolines |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cercidiphyllum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eclipta Erecta (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Nectandra Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sophora Tetraptera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all