1-(2-Methylbutyryl)-phloroglucinol-glucopyranoside
PubChem CID: 25168170
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| Compound Synonyms | CHEMBL458708, BDBM50269662, 1-(2-methylbutyryl)-phloroglucinol-glucopyranoside, 2-(2-methylbutyryl)-phloroglucinol 1-O-beta-d-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P05979 |
| Iupac Name | 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C17H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMJKSUJYDHTZJV-NZACEUBZSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -1.718 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.287 |
| Compound Name | 1-(2-Methylbutyryl)-phloroglucinol-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.358163230769231 |
| Inchi | InChI=1S/C17H24O9/c1-3-7(2)13(21)12-9(20)4-8(19)5-10(12)25-17-16(24)15(23)14(22)11(6-18)26-17/h4-5,7,11,14-20,22-24H,3,6H2,1-2H3/t7?,11-,14-,15+,16-,17-/m1/s1 |
| Smiles | CCC(C)C(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all