Demethoxydaphneticin
PubChem CID: 45482325
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Demethoxydaphneticin, (2R,3R)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano(3,2-h)(1,4)benzodioxin-9-one, (2R,3R)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one, CHEMBL574494 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C19H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLDMAZMTDMVVQL-RHSMWYFYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.914 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.164 |
| Compound Name | Demethoxydaphneticin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 372.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4582583185185194 |
| Inchi | InChI=1S/C19H16O8/c1-24-13-7-10(6-11(21)16(13)23)17-14(8-20)26-19-12(25-17)4-2-9-3-5-15(22)27-18(9)19/h2-7,14,17,20-21,23H,8H2,1H3/t14-,17-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all