Mesquitol
PubChem CID: 11033582
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| Compound Synonyms | Mesquitol, Prosopin, (+)-Mesquitol, Mesquitol, (+)-, 584GQF2MLB, UNII-584GQF2MLB, 109671-55-8, (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7,8-triol, 2H-1-Benzopyran-3,7,8-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-, SCHEMBL19533174, DTXSID10551896, CHEBI:196279, LMPK12020021, (2r,3s)-3,3',4',7,8-pentahydroxy flavan, Q6821699, (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7,8-chromanetriol, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXULLYMENMRLHL-GXTWGEPZSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.76 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.986 |
| Compound Name | Mesquitol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8911373428571423 |
| Inchi | InChI=1S/C15H14O6/c16-9-3-1-7(5-11(9)18)14-12(19)6-8-2-4-10(17)13(20)15(8)21-14/h1-5,12,14,16-20H,6H2/t12-,14+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C=CC(=C2O)O)C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senegalia Catechu (Plant) Rel Props:Source_db:cmaup_ingredients