4-methoxy-6-[(E)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]pyran-2-one
PubChem CID: 73348073
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2442455 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-methoxy-6-[(E)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXEASOROAFAOHX-ZAHKZPOQSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.381 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.069 |
| Compound Name | 4-methoxy-6-[(E)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8145062965517251 |
| Inchi | InChI=1S/C20H22O9/c1-26-14-8-13(27-16(22)9-14)7-4-11-2-5-12(6-3-11)28-20-19(25)18(24)17(23)15(10-21)29-20/h2-9,15,17-21,23-25H,10H2,1H3/b7-4+/t15-,17-,18+,19-,20-/m1/s1 |
| Smiles | COC1=CC(=O)OC(=C1)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all