(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
PubChem CID: 6093330
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H24NO3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | CLWOXNLVWMXBRD-KRWDZBQOSA-O |
| Fcsp3 | 0.3684210526315789 |
| Logs | 0.405 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.241 |
| Compound Name | (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.176 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 314.176 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9051979565217394 |
| Inchi | InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m0/s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Flabellata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Baccharis Truncata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Benedicta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Chuquiraga Erinacea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cuphea Hyssopifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Eria Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Farfugium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Fouquieria Diguetii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Gynoxys Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Lathyrus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Ononis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Pedicularis Rex (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Pinus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Posidonia Oceanica (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Pterocarpus Erinaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Pyrus Bourgaeana (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Salvia Broussonetii (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Sorbus Torminalis (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Suaeda Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Triunia Erythrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients