(S)-5,7-Dihydroxy-2-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)chroman-4-one
PubChem CID: 14218028
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| Compound Synonyms | Licoflavanone, 119240-82-3, (S)-5,7-Dihydroxy-2-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)chroman-4-one, CHEMBL4645151, HY-N10133, AKOS040763560, FS-8312, CS-0311253 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGKWSLSAYABZTL-SFHVURJKSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.872 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.475 |
| Compound Name | (S)-5,7-Dihydroxy-2-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)chroman-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.911025 |
| Inchi | InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3/t18-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients