(2R,3R)-3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 101353295
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| Compound Synonyms | CHEMBL3609150, BDBM50114966 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPLXVVIJECEDFW-LSDHHAIUSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -2.451 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.239 |
| Compound Name | (2R,3R)-3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| 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/c16-7-3-1-6(2-4-7)15-14(21)13(20)10-9(22-15)5-8(17)11(18)12(10)19/h1-5,14-19,21H/t14-,15+/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients