(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
PubChem CID: 25209720
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| Compound Synonyms | CHEMBL563192 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HELLEJINRNHBKU-LEWJYISDSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -3.181 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.701 |
| Compound Name | (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6884601448275856 |
| Inchi | InChI=1S/C22H18O7/c23-13-5-1-11(2-6-13)9-15-16(25)10-17(26)18-19(27)20(28)21(29-22(15)18)12-3-7-14(24)8-4-12/h1-8,10,20-21,23-26,28H,9H2/t20-,21+/m0/s1 |
| Smiles | C1=CC(=CC=C1CC2=C3C(=C(C=C2O)O)C(=O)[C@@H]([C@H](O3)C4=CC=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all