(S)-7-Hydroxy-5-methoxy-2-(4-methoxyphenyl)chroman-4-one
PubChem CID: 45273057
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| Compound Synonyms | Tsugafolin, 66568-97-6, (S)-7-Hydroxy-5-methoxy-2-(4-methoxyphenyl)chroman-4-one, CHEMBL537954, (2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, HY-N1116, AKOS040762457, FS-8697, DA-68389, CS-0016404, G64538 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFGFEKHSEPSVNO-AWEZNQCLSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.462 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.75 |
| Compound Name | (S)-7-Hydroxy-5-methoxy-2-(4-methoxyphenyl)chroman-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.558158363636364 |
| Inchi | InChI=1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients