Kanzonol S
PubChem CID: 42607996
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| Compound Synonyms | Kanzonol S, 5,7,3',4'-Tetrahydroxy-8-[4-(acetyloxy)-3-methyl-2-butenyl]flavanone, CHEBI:179275, LMPK12140412, [(E)-4-[(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enyl] acetate, 180318-50-7 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(E)-4-[(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C22H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMDAXWXNNIQNFH-ISAWABDASA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.073 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.564 |
| Compound Name | Kanzonol S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.369442000000001 |
| Inchi | InChI=1S/C22H22O8/c1-11(10-29-12(2)23)3-5-14-16(25)8-18(27)21-19(28)9-20(30-22(14)21)13-4-6-15(24)17(26)7-13/h3-4,6-8,20,24-27H,5,9-10H2,1-2H3/b11-3+/t20-/m0/s1 |
| Smiles | C/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)O)/COC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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