(2S)-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 51136536
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBKZROAYFHGDCO-MVDZHRGESA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.53 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.416 |
| Compound Name | (2S)-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9688866129032263 |
| Inchi | InChI=1S/C22H24O9/c1-28-12-4-2-11(3-5-12)16-9-15(24)14-7-6-13(8-17(14)30-16)29-22-21(27)20(26)19(25)18(10-23)31-22/h2-8,16,18-23,25-27H,9-10H2,1H3/t16-,18+,19+,20-,21+,22+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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