Pteleatine
PubChem CID: 442930
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| Compound Synonyms | Pteleatine, 34443-73-7, (2R)-2-(2-hydroxypropan-2-yl)-4-methoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-9-ium-8-ol, C10734, CHEBI:8625, DTXSID00332010, Q27108118 |
|---|---|
| Topological Polar Surface Area | 62.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-(2-hydroxypropan-2-yl)-4-methoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-9-ium-8-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C16H20NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | LLOFHMBKWRXUBL-GFCCVEGCSA-O |
| Fcsp3 | 0.4375 |
| Logs | -2.417 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.713 |
| Compound Name | Pteleatine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.139 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 290.139 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7281827523809525 |
| Inchi | InChI=1S/C16H19NO4/c1-16(2,19)12-8-10-14(20-4)9-6-5-7-11(18)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/p+1/t12-/m1/s1 |
| Smiles | CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)O)[N+](=C2O1)C)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ptelea Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients