(2R,3R)-2,3-dihydroxy-1-(2,4,6-trihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)propan-1-one
PubChem CID: 3008614
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| Compound Synonyms | CHEMBL503706, (2R,3R)-2,3-dihydroxy-1-(2,4,6-trihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)propan-1-one, 1-Propanone, 2,3-dihydroxy-1-(2,4,6-trihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)-, (2R,3R)- |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2,3-dihydroxy-1-(2,4,6-trihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H14O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOKIDPTZJHTZQM-IUODEOHRSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -2.092 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.463 |
| Compound Name | (2R,3R)-2,3-dihydroxy-1-(2,4,6-trihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 338.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2007616 |
| Inchi | InChI=1S/C15H14O9/c16-6-3-7(17)11(8(18)4-6)14(23)15(24)12(21)5-1-9(19)13(22)10(20)2-5/h1-4,12,15-22,24H/t12-,15-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)[C@H]([C@H](C(=O)C2=C(C=C(C=C2O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapium Baccatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Sapium Haematospermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Reference: