(2S,3S)-3,4',5,7-Tetrahydroxyflavanone
PubChem CID: 9838882
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| Compound Synonyms | (2S,3S)-3,4',5,7-Tetrahydroxyflavanone, (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, (-)-dihydrokaempferol, MEGxp0_001128, SCHEMBL3438673, CHEMBL1933859, ACon1_001156, CHEBI:139432, NCGC00169622-01, BRD-K00682732-001-01-3 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | E9BF75, P9WNZ1, Q4DA54, P9WFT3, I6X8D2, P9WPC3, A4I591, Q8IDJ8, n.a. |
| Iupac Name | (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PADQINQHPQKXNL-CABCVRRESA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -2.725 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.259 |
| Compound Name | (2S,3S)-3,4',5,7-Tetrahydroxyflavanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 288.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8093381428571425 |
| Inchi | InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gleditsia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gleditsia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polygonatum Zanlanscianense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all