6''-O-Acetylliquiritin
PubChem CID: 101051311
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6''-O-Acetylliquiritin, 166531-17-5, ((2R,3R,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-((2S)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy)oxan-2-yl)methyl acetic acid, [(2R,3R,4S,5R,6S)-3,4,5-Trihydroxy-6-{4-[(2S)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxan-2-yl]methyl acetic acid, 6a(2)a(2)-O-Acetylliquiritin, DTXSID001318961 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C23H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKUBLIRXXFRGKE-DNNBANOASA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.763 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.308 |
| Compound Name | 6''-O-Acetylliquiritin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 460.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8260879090909103 |
| Inchi | InChI=1S/C23H24O10/c1-11(24)30-10-19-20(27)21(28)22(29)23(33-19)31-14-5-2-12(3-6-14)17-9-16(26)15-7-4-13(25)8-18(15)32-17/h2-8,17,19-23,25,27-29H,9-10H2,1H3/t17-,19+,20+,21-,22+,23+/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients