4,5-Dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
PubChem CID: 14605159
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL1263518 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Is Pains | True |
| Molecular Formula | C14H14O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFCRCJAHPCJZLP-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 4,5-Dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.064 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 326.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 326.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4390368782608691 |
| Inchi | InChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2-4,9-10,12,15-19H,1H2,(H,20,21) |
| Smiles | C1C(C(C(C=C1C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Pekinensis (Plant) Rel Props:Source_db:cmaup_ingredients