Ethyl 2,4-dihydroxy-3-((3,4,5-trihydroxybenzoyl)oxy)-benzoate
PubChem CID: 5317255
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| Compound Synonyms | ethyl 2,4-dihydroxy-3-((3,4,5-trihydroxybenzoyl)oxy)-benzoate |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2,4-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Is Pains | True |
| Molecular Formula | C16H14O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWBKRKSLGGHRGD-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Ethyl 2,4-dihydroxy-3-((3,4,5-trihydroxybenzoyl)oxy)-benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.064 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 350.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 350.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4388298 |
| Inchi | InChI=1S/C16H14O9/c1-2-24-16(23)8-3-4-9(17)14(12(8)20)25-15(22)7-5-10(18)13(21)11(19)6-7/h3-6,17-21H,2H2,1H3 |
| Smiles | CCOC(=O)C1=C(C(=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ekebergia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients