Opuntioside-I
PubChem CID: 11141672
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| Compound Synonyms | Opuntioside-I, 4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyran-2-one |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C13H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQVZJGGNKYGQLT-KABOQKQYSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -0.203 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.201 |
| Compound Name | Opuntioside-I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 318.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.219158218181818 |
| Inchi | InChI=1S/C13H18O9/c1-19-6-2-7(21-9(15)3-6)5-20-13-12(18)11(17)10(16)8(4-14)22-13/h2-3,8,10-14,16-18H,4-5H2,1H3/t8-,10-,11+,12-,13-/m1/s1 |
| Smiles | COC1=CC(=O)OC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Opuntia Dillenii (Plant) Rel Props:Source_db:cmaup_ingredients