Muscarine
PubChem CID: 9308
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| Compound Synonyms | MUSCARINE, Muscarin, (+)-Muscarine, 300-54-9, L-(+)-Muscarine, Muskarin, Muscarine (alkaloid), EINECS 206-094-1, UNII-7T101UWZ5W, 7T101UWZ5W, MUSCARINE ION, MUSCARINE CATION, MUSCARINE [MI], CHEMBL12587, 2-Furanmethanaminium, tetrahydro-4-hydroxy-N,N,N,5-tetramethyl-, (2S-(2alpha,4beta,5alpha))-, CHEBI:7034, Muscarine (the alkaloid), Ammonium, trimethyl(tetrahydro-4-hydroxy-5-methylfurfuryl)-, DTXSID50184081, [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium, (+)-(2S,4R,5S)-Muscarine, D-ribo-Hexitol, 2,5-anhydro-1,4,6-trideoxy-6-(trimethyl)ammonio)-, Muscarine II, CHEMBL292911, (2S-(2alpha,4beta,5alpha))-(Tetrahydro-4-hydroxy-5-methylfurfuryl)trimethylammonium, [(2S,4R,5S)-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]methyl-trimethyl-ammonium, [2S-(2alpha,4beta,5alpha)]-[tetrahydro-4-hydroxy-5-methylfurfuryl]trimethylammonium, CHEMBL1255785, (2S-(2.ALPHA.,4.BETA.,5.ALPHA.))-TETRAHYDRO-4-HYDROXY-N,N,N,5-TETRAMETHYL-2-FURANMETHANAMINIUM, ((2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl)methyl-trimethylazanium, Muscarine?, SR-01000076018, ((2S,4R,5S)-4-hydroxy-5-methyl-tetrahydrofuran-2-yl)methyl-trimethyl-ammonium, Lopac-M-104, Trimethyl(tetrahydro-4-hydroxy-5-methylfurfuryl)-Ammonium, Lopac0_000852, SCHEMBL79530, GTPL3996, (4-Hydroxy-5-methyl-tetrahydro-furan-2-ylmethyl)-trimethyl-ammonium, iodide, DTXCID60106572, 2,5-anhydro-1,4,6-trideoxy-6-(trimethylammonio)-D-ribo-hexitol, BDBM50006243, BDBM50336544, AKOS015966547, CCG-204935, NCGC00015625-01, NCGC00162278-01, NCGC00162278-02, NCGC00162278-05, DA-59735, HY-121404, CS-0081955, NS00028831, C07473, Q407952, SR-01000076018-6, {[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl}trimethylazanium, ((2S,4R,5S)-4-Hydroxy-5-methyl-tetrahydro-furan-2-ylmethyl)-trimethyl-ammonium, 1-((2S,4R,5S)-4-hydroxy-5-methyltetrahydrofuran-2-yl)-N,N,N-trimethylmethanaminium, (2S-(2ALPHA,4BETA,5ALPHA))-TETRAHYDRO-4-HYDROXY-N,N,N,5-TETRAMETHYL-2-FURANMETHANAMINIUM, 206-094-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | O[C@@H]C[C@H]O[C@H]5C)))C[N+]C)C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q8VH26, P08482, P10980, P11229, P08172, P20309, P08173, P08483, P08485, P16473, Q96QE3, Q96KQ7, O89049, P15289 |
| Iupac Name | [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT262, NPT263, NPT265, NPT210 |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H20NO2+ |
| Scaffold Graph Node Bond Level | C1CCOC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQOFGTXDASPNLL-XHNCKOQMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | 0.299 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.22 |
| Synonyms | muscarine |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC, C[N+](C)(C)C |
| Compound Name | Muscarine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.149 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 174.149 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 174.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 1.6748632000000008 |
| Inchi | InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all