Citrusoside A
PubChem CID: 50901156
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| Compound Synonyms | Citrusoside A, CHEMBL1651084, CHEBI:70469, ((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate, BDBM50335594, Q27138806, 1255789-51-5 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P81908 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHJOAVXYKHQVFT-NWECRORVSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.789 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.21 |
| Compound Name | Citrusoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.354874400000001 |
| Inchi | InChI=1S/C21H36O7/c1-13(2)8-6-9-15(5)10-7-11-17(22)26-12-16-18(23)19(24)20(25)21(28-16)27-14(3)4/h7-8,11,14-16,18-21,23-25H,6,9-10,12H2,1-5H3/b11-7+/t15-,16-,18-,19+,20-,21-/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)C/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)C)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Hystrix (Plant) Rel Props:Source_db:npass_chem_all