Tembetarine
PubChem CID: 167718
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tembetarine, 18446-73-6, (S)-tembetarine, (+)-Tembetarine, 6N63K45WMD, (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol, Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1S)-, (S)-(+)-tembetarine, UNII-6N63K45WMD, DTXSID70171579, CHEBI:134199, C21491, (1S)-1,2,3,4-TETRAHYDRO-7-HYDROXY-1-((3-HYDROXY-4-METHOXYPHENYL)METHYL)-6-METHOXY-2,2-DIMETHYLISOQUINOLINIUM, (1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-ol, (1S)-7-HYDROXY-1-[(3-HYDROXY-4-METHOXYPHENYL)METHYL]-6-METHOXY-2,2-DIMETHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-2-IUM, ISOQUINOLINIUM, 1,2,3,4-TETRAHYDRO-7-HYDROXY-1-((3-HYDROXY-4-METHOXYPHENYL)METHYL)-6-METHOXY-2,2-DIMETHYL-, (1S)-, Isoquinolinium, 1,2,3,4-tetrahydro-7-hydroxy-1-((3-hydroxy-4-methoxyphenyl)methyl)-6-methoxy-2,2-dimethyl-, (S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6O)))C[C@H]cccO)ccc6CC[N+]%10C)C))))))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26NO4+ |
| Scaffold Graph Node Bond Level | c1ccc(CC2[NH2+]CCc3ccccc32)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ABSDACFLIMOXJY-INIZCTEOSA-O |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | 0.426 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.179 |
| Synonyms | tembetarine |
| Esol Class | Soluble |
| Functional Groups | C[N+](C)(C)C, cO, cOC |
| Compound Name | Tembetarine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.186 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 344.186 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9755722000000002 |
| Inchi | InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Polyalthia Nemoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Reference:ISBN:9788185042114 - 9. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788171360536 - 11. Outgoing r'ship
FOUND_INto/from Xylopia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Zanthoxylum Americanum (Plant) Rel Props:Reference:ISBN:9780387706375