(-)-Pellotine
PubChem CID: 442336
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| Compound Synonyms | (-)-Pellotine, Pellotine, (1R)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol, C09604, AC1L9CMH, CHEBI:107, Q27105238 |
|---|---|
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKHMWHLJHODBEP-MRVPVSSYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.971 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.54 |
| Compound Name | (-)-Pellotine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 237.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 237.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.561830270588235 |
| Inchi | InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/t8-/m1/s1 |
| Smiles | C[C@@H]1C2=C(C(=C(C=C2CCN1C)OC)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Populnea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maytenus Chiapensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Opuntia Dillenii (Plant) Rel Props:Source_db:cmaup_ingredients