[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID: 44125478
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| Compound Synonyms | SCHEMBL13039754 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C24H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMXVAQGQBWGDQE-FYYLOGMGSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -1.815 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.072 |
| Compound Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 470.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.125830705882354 |
| Inchi | InChI=1S/C24H22O10/c1-31-19-6-12(7-20(32-2)22(19)29)24(30)34-21-10-14-16(27)8-13(25)9-18(14)33-23(21)11-3-4-15(26)17(28)5-11/h3-9,21,23,25-29H,10H2,1-2H3/t21-,23-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients