Hyuganoside IV
PubChem CID: 11351264
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| Compound Synonyms | Hyuganoside IV, 3-[(2R,3S)-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(2R,3S)-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C20H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAVXSVGAHCHFQB-GIDDHENUSA-N |
| Fcsp3 | 0.65 |
| Logs | -1.283 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.644 |
| Compound Name | Hyuganoside IV |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 444.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.528760806451613 |
| Inchi | InChI=1S/C20H28O11/c1-20(2,28)18-14(25)12-9(29-18)5-3-8(4-6-11(22)23)17(12)31-19-16(27)15(26)13(24)10(7-21)30-19/h3,5,10,13-16,18-19,21,24-28H,4,6-7H2,1-2H3,(H,22,23)/t10-,13-,14+,15+,16-,18-,19+/m1/s1 |
| Smiles | CC(C)([C@H]1[C@H](C2=C(O1)C=CC(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients