Annphenone
PubChem CID: 15929152
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| Compound Synonyms | Annphenone, 61775-18-6, CHEMBL3402766, AKOS040762933, FS-8494, 1-[4-(beta-d-glucopyranosyloxy)-2-hydroxy-6-methoxyphenyl]-ethanone, 1-(2-hydroxy-6-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[2-hydroxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C15H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNMNFEFVHVMPES-TVKJYDDYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.357 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.25 |
| Compound Name | Annphenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 344.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4265591999999998 |
| Inchi | InChI=1S/C15H20O9/c1-6(17)11-8(18)3-7(4-9(11)22-2)23-15-14(21)13(20)12(19)10(5-16)24-15/h3-4,10,12-16,18-21H,5H2,1-2H3/t10-,12-,13+,14-,15-/m1/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all