Hyuganoside II
PubChem CID: 11293284
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| Compound Synonyms | Hyuganoside II, 214778-45-7, 3-[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, AKOS040735335 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[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 | -0.5 |
| Molecular Formula | C20H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKFCTFLKUBJQLA-GMMZNBDUSA-N |
| Fcsp3 | 0.65 |
| Logs | -1.957 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.25 |
| Compound Name | Hyuganoside II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 428.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8861908000000005 |
| Inchi | InChI=1S/C20H28O10/c1-20(2,27)13-7-10-11(28-13)5-3-9(4-6-14(22)23)18(10)30-19-17(26)16(25)15(24)12(8-21)29-19/h3,5,12-13,15-17,19,21,24-27H,4,6-8H2,1-2H3,(H,22,23)/t12-,13?,15-,16+,17-,19+/m1/s1 |
| Smiles | CC(C)(C1CC2=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 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients