3-Hydroxy-5-methylphenyl D-glucopyranoside
PubChem CID: 70700401
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 21082-33-7, Sakakin, Orcinol glucoside, (3R,4S,5S,6R)-2-(3-Hydroxy-5-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol, 3-Hydroxy-5-methylphenyl D-glucopyranoside, DTXSID40743247, Orcinol-glucosid, SCHEMBL17926358, DTXCID00693991, HMS3885O06, s3828, AKOS016003303, CCG-267334, AC-34808, BS-16483, DA-67380, FO145258 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C13H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTXIGTCAQNODGD-HENWMNBSSA-N |
| Fcsp3 | 0.5384615384615384 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 3-Hydroxy-5-methylphenyl D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.105 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 286.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.349136 |
| Inchi | InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13?/m1/s1 |
| Smiles | CC1=CC(=CC(=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all