6-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-8-hydroxy-2,2-dimethyl-3H-chromen-4-one
PubChem CID: 44589231
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| Compound Synonyms | CHEMBL458813, BDBM50274965, (S)-5,7,8''-trihydroxy-2'',2''-dimethyl-2,6''-bichroman-4,4''-dione |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | 6-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-8-hydroxy-2,2-dimethyl-3H-chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QVJWSGOMMDXZOF-INIZCTEOSA-N |
| Fcsp3 | 0.3 |
| Logs | -5.725 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.851 |
| Compound Name | 6-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-8-hydroxy-2,2-dimethyl-3H-chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.08750228888889 |
| Inchi | InChI=1S/C20H18O7/c1-20(2)8-15(25)11-3-9(4-14(24)19(11)27-20)16-7-13(23)18-12(22)5-10(21)6-17(18)26-16/h3-6,16,21-22,24H,7-8H2,1-2H3/t16-/m0/s1 |
| Smiles | CC1(CC(=O)C2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all