(+)-Coclaurine
PubChem CID: 440989
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| Compound Synonyms | (+)-Coclaurine, (R)-Coclaurine, 2196-60-3, d-Coclaurine, Sanjoinine K, (R)-d-Coclaurine, CHEMBL256448, CHEBI:27482, (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol, (1R)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-, (R)-, 7-ISOQUINOLINOL,1,2,3,4-TETRAHYDRO-1-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-, (1R)-, (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol, 6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline, (+)-R-Coclaurine, (+)-1R-Cocluaurine, (R)-(+)-coclaurine, (+)-(R)-Coclaurine, (+)-1(R)-Coclaurine, SCHEMBL21008643, DTXSID70176367, HY-N2550, BDBM50241488, AKOS040758806, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-, (1R)-, AC-34837, DA-59429, TS-09149, CS-0022822, C06349, E87186, Q27103156 |
|---|---|
| Topological Polar Surface Area | 61.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P61169, P18901 |
| Iupac Name | (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVVKXRQZSRUVPY-OAHLLOKOSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -2.447 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.368 |
| Compound Name | (+)-Coclaurine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 285.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 285.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.459383742857143 |
| Inchi | InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m1/s1 |
| Smiles | COC1=C(C=C2[C@H](NCCC2=C1)CC3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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 Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cyclea Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eclipta Erecta (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sophora Tetraptera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all