(1R,2R)-1-(3,4-Dimethoxyphenyl)propane-1,2,3-triol
PubChem CID: 11042473
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| Compound Synonyms | (1R,2R)-1-(3,4-Dimethoxyphenyl)propane-1,2,3-triol, CHEMBL2011543, 499135-15-8, DTXSID70453064, BDBM50379796, (1'r,2'r)-4-O-Methylguaiacyl Glycerol |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P37231, Q03181, Q07869 |
| Iupac Name | (1R,2R)-1-(3,4-dimethoxyphenyl)propane-1,2,3-triol |
| Prediction Hob | 1.0 |
| Target Id | NPT99, NPT106, NPT866 |
| Xlogp | -0.3 |
| Molecular Formula | C11H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHELEQGRSPWRNT-LDYMZIIASA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -0.439 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.319 |
| Compound Name | (1R,2R)-1-(3,4-Dimethoxyphenyl)propane-1,2,3-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 228.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0199127999999997 |
| Inchi | InChI=1S/C11H16O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,11-14H,6H2,1-2H3/t8-,11-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]([C@@H](CO)O)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all