Salsolinol
PubChem CID: 91588
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| Compound Synonyms | Salsolinol, (S)-salsolinol, (-)-Salsolinol, 27740-96-1, S-(-)-Salsolinol, (1s)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol, 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (1S)-, 9ILS801M65, 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-, SALSOLINOL, (-)-, CHEBI:113, (S)-1,2,3,4-Tetrahydro-1-methyl-6,7-isoquinolinediol, UNII-9ILS801M65, (-)-(S)-SALSOLINOL, CHEMBL1195032, DTXSID40897153, (S)-1-Methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol, (-)-1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline, UNII-51619CO22Q, Salsolinol1542, Prestwick0_000628, Prestwick1_000628, Prestwick2_000628, Prestwick3_000628, BSPBio_000596, SPBio_002815, BPBio1_000656, SCHEMBL7938058, DTXCID601326576, BBL036683, BDBM50448443, STL559062, AKOS030490971, HY-113316B, NCGC00016840-01, NCGC00016840-02, 1ST160612, CAS-38221-21-5, CS-0213960, NS00094134, C09642, E80690, (s)-1-methyl-6,7-dihydroxy-tetrahydroisoquinoline, SR-01000838889, SR-01000838889-3, Q27890466, 1,2,3,4-Tetrahydro-1-methyl-(S)-6,7-Isoquinolinediol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | C[C@@H]NCCcc6ccO)cc6)O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2CNCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 186.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q99714, B2RXH2, P16473, Q16665, Q9F4F7, P11712, Q96KQ7, Q99700, P35462, P14416, P27695, P07550, P08588, P35368 |
| Iupac Name | (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
| Prediction Hob | 1.0 |
| Class | Tetrahydroisoquinolines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT149, NPT48, NPT210, NPT211, NPT212, NPT244, NPT243 |
| Xlogp | 1.0 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H13NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBRKLUSXDYATLG-LURJTMIESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -1.249 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.938 |
| Synonyms | (-)-Salsolinol, 1,2,3,4-tetrahydro-1-Methyl-(S)-6,7-isoquinolinediol, Salsolinol, (S)-isomer, Salsolinol hydrobromide, Salsolinol, (+-)-isomer, 1-Methyl-6,7-dihydroxytetrahydroisoquinoline, Salsolinol, (-)-salsolinol, salsolinol |
| Esol Class | Very soluble |
| Functional Groups | CNC, cO |
| Compound Name | Salsolinol |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| 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/t6-/m0/s1 |
| Smiles | C[C@H]1C2=CC(=C(C=C2CCN1)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydroisoquinolines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aconitum Pseudohuiliense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aconitum Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Alstonia Deplanchei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Asteriscus Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Baccharis Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cacalia Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Centrosema Pascuorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Ceratozamia Fuscoviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Codium Decorticatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Critonia Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Erigeron Crispus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Eupatorium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Ficus Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Flemingia Congesta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Haplophyllum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Marrubium Supinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Metalasia Bolusii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Source_db:npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Orthosphenia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Oxyanthus Speciosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Quercus Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Relhania Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Senecio Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Senecio Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Solanum Elaeagnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Stevia Mercedensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Strychnos Tabascana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Styrax Perkinsiae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Swinglea Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Thuja Standishii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Verbesina Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all