Isookanin
PubChem CID: 91196552
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| Compound Synonyms | Isookanin, 1036-49-3, (2S)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-2,3-dihydrochromen-4-one, (S)-2-(3,4-Dihydroxyphenyl)-7,8-dihydroxychroman-4-one, (S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-7,8-dihydroxy-4H-1-benzopyran-4-one, CHEMBL4747567, SCHEMBL26034914, HY-N7677, AKOS040760476, FS-7142, DA-54437, FI156849, CS-0135184, D85185, Q63396561, (s)-2-(3,4-dihydroxyphenyl)-7,8 dihydroxychroman-4-one, (2S)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPVNWCMRCGXRJD-ZDUSSCGKSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.569 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.133 |
| Compound Name | Isookanin |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.979438142857143 |
| Inchi | InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2/t13-/m0/s1 |
| Smiles | C1[C@H](OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients