Capparoside A
PubChem CID: 44606077
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CAPPAROSIDE A, (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol, CHEMBL1089384 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 537.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C18H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKPPXQRFPBRCGR-LRVDSYOPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.149 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.159 |
| Compound Name | Capparoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5842428000000002 |
| Inchi | InChI=1S/C18H26O12/c1-26-10-4-7(19)2-3-9(10)29-18-16(25)14(23)13(22)11(30-18)6-28-17-15(24)12(21)8(20)5-27-17/h2-4,8,11-25H,5-6H2,1H3/t8-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all