(2R,3R)-3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate
PubChem CID: 25244375
Connections displayed (default: 10).
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| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H11O8- |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJXSIXMJHKAJOD-LSDHHAIUSA-M |
| Fcsp3 | 0.1333333333333333 |
| Logs | -2.312 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.313 |
| Compound Name | (2R,3R)-3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 319.045 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 319.045 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 319.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5111059565217393 |
| Inchi | InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/p-1/t14-,15+/m0/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)[O-])O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cercidiphyllum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hovenia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Nekemias Grossedentata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rhododendron Cinnabarinum (Plant) Rel Props:Source_db:cmaup_ingredients