1-Methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID: 54456
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| Compound Synonyms | 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol, 525-72-4, 1-Methyl-6,7-dihydroxytetrahydroisoquinoline, 1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline, (+/-)-SALSOLINOL, CHEMBL416732, 1,2,3,4-TETRAHYDRO-1-METHYL-6,7-ISOQUINOLINEDIOL, CHEBI:88801, (R)-Salsolinol, 1-Methyl-1,2,3,4-tetrahydro-isoquinoline-6,7-diol, 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, 51619CO22Q, UNII-51619CO22Q, (+)-Salsolinol, (+)-(R)-Salsolinol, (+/-) Salsolinol, SALSOLINE_met009, (R)-(+)-Salsolinol, SALSOLIDINE_met006, Oprea1_470083, SCHEMBL1627427, SALSOLINOL, (+/-)-, DTXSID70862117, CHEBI:194221, BDBM50291684, AKOS006242625, PD046731, NS00014919, EN300-34860, 1,2,3,4-tetrahydro-1-methylisoquinoline-6,7-diol, Q2215280, 1-Methyl-1,2,3,4-tetrahydro-6,7-isoquinolinediol #, BRD-A26112980-004-01-6, Isoquinoline, 1,2,3,4-tetrahydro-6,7-dihydroxy-1-methyl- |
|---|---|
| Topological Polar Surface Area | 52.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Description | Alkaloid from Annona reticulata (custard apple), Musa paradisiaca (banana) and Theobroma cacao (cocoa). xi-Salsolinol is found in cocoa and cocoa products and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 186.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
| Prediction Hob | 1.0 |
| Class | Tetrahydroisoquinolines |
| Target Id | NPT243, NPT245 |
| Xlogp | 1.0 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C10H13NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBRKLUSXDYATLG-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.545 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.985 |
| Synonyms | (-)-Salsolinol, (S)-1,2,3,4-Tetrahydro-1-methyl-6,7-isoquinolinediol, 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-, (+)-(R)-Salsolinol, (+)-Salsolinol, (R)-(+)-Salsolinol, (R)-Salsolinol, 1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline, 1,2,3,4-Tetrahydro-1-methyl-6,7-isoquinolinediol, 9CI, Salsolinol, Salsolinol, (S)-isomer, 1-Methyl-6,7-dihydroxytetrahydroisoquinoline, Salsolinol hydrobromide, Salsolinol, (+-)-isomer |
| Substituent Name | Tetrahydroisoquinoline, 1,2-diphenol, Aralkylamine, Benzenoid, Azacycle, Secondary amine, Secondary aliphatic amine, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Aromatic heteropolycyclic compound |
| Compound Name | 1-Methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 179.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 179.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.9352962615384617 |
| Inchi | InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 |
| Smiles | CC1C2=CC(=C(C=C2CCN1)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tetrahydroisoquinolines |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all