(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
PubChem CID: 72947031
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3088130, BDBM50443538 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 1.7 |
| Molecular Formula | C17H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKLYIYQQEIPMNR-HZPDHXFCSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.262 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.421 |
| Compound Name | (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0710096 |
| Inchi | InChI=1S/C17H16O7/c1-22-13-6-9(2-4-11(13)19)16-15(8-18)23-14-7-10(17(20)21)3-5-12(14)24-16/h2-7,15-16,18-19H,8H2,1H3,(H,20,21)/t15-,16-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)C(=O)O)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all