(2S)-3',5-Dihydroxy-4',6,7-trimethoxyflavanone
PubChem CID: 44566966
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| Compound Synonyms | 90850-99-0, (2S)-3',5-Dihydroxy-4',6,7-trimethoxyflavanone, (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-2,3-dihydrochromen-4-one, 3 inverted exclamation marka,5-Dihydroxy-4 inverted exclamation marka,6,7-trimethoxyflavanone, CHEMBL513290, HY-N10853, AKOS040734108, DA-69927, 3a?5-Dihydroxy-4a?6,7-trimethoxyflavanone, CS-0637231 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PSQNZFFDWLQECV-ZDUSSCGKSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.159 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.607 |
| Compound Name | (2S)-3',5-Dihydroxy-4',6,7-trimethoxyflavanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9054770000000003 |
| Inchi | InChI=1S/C18H18O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-6,8,13,19,21H,7H2,1-3H3/t13-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients