Gymnoside I
PubChem CID: 11641120
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| Compound Synonyms | Gymnoside I, 899430-01-4, CHEMBL4870737, HY-N12127, CS-0892015, (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C21H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYJUFJBNDQMBDO-XSEUIGDCSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.096 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.253 |
| Compound Name | Gymnoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8117020000000004 |
| Inchi | InChI=1S/C21H30O11/c1-11(2)7-21(29,8-15(23)24)20(28)30-10-12-3-5-13(6-4-12)31-19-18(27)17(26)16(25)14(9-22)32-19/h3-6,11,14,16-19,22,25-27,29H,7-10H2,1-2H3,(H,23,24)/t14-,16-,17+,18-,19-,21-/m1/s1 |
| Smiles | CC(C)C[C@@](CC(=O)O)(C(=O)OCC1=CC=C(C=C1)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 Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients