(3S)-5,7-dihydroxy-3-(4-hydroxy-2,3-dimethoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 163018343
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-5,7-dihydroxy-3-(4-hydroxy-2,3-dimethoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C17H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPBUWUOWFRHOIU-SNVBAGLBSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -1.946 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.034 |
| Compound Name | (3S)-5,7-dihydroxy-3-(4-hydroxy-2,3-dimethoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6473096000000003 |
| Inchi | InChI=1S/C17H16O7/c1-22-16-9(3-4-11(19)17(16)23-2)10-7-24-13-6-8(18)5-12(20)14(13)15(10)21/h3-6,10,18-20H,7H2,1-2H3/t10-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1OC)O)[C@H]2COC3=CC(=CC(=C3C2=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients