5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
PubChem CID: 71716978
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| Compound Synonyms | CHEMBL2332671 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C14H14O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZPUECXAPPJJNO-YGKMZZGGSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.929 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.264 |
| Compound Name | 5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 326.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0382325304347826 |
| Inchi | InChI=1S/C14H14O9/c15-5-1-6(16)10-8(2-5)21-4-9(12(10)19)23-14-13(20)11(18)7(17)3-22-14/h1-2,4,7,11,13-18,20H,3H2/t7-,11-,13+,14-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurya Japonica (Plant) Rel Props:Source_db:cmaup_ingredients