4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-
PubChem CID: 157633
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| Compound Synonyms | 80366-15-0, CHEMBL465772, 3,5,7,2',6'-pentahydroxyflavanone, (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one, 4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-, 2 inverted exclamation marka,3,5,6 inverted exclamation marka,7-Pentahydroxyflavanone, DTXSID40230288, FDA36615, HY-N1676, BDBM50478456, AKOS040760973, FS-9045, (2S)-2',3,5,6',7-pentahydroxyflavanone, CS-0017338, NS00097246, (2r,3r)-3,5,7,2',6'-pentahydroxyflavanone, (2S)-2'''',3,5,6'''',7-Pentahydroxyflavanone |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P35030 |
| Iupac Name | (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBQYBZYBTNQEQG-LSDHHAIUSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.441 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.594 |
| Compound Name | 4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 304.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.662511163636364 |
| Inchi | InChI=1S/C15H12O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,14-19,21H/t14-,15+/m0/s1 |
| Smiles | C1=CC(=C(C(=C1)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crambe Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Helichrysum Lindleyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Parinari Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Stizophyllum Riparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Utricularia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vincetoxicum Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all