Prunioside A
PubChem CID: 10481308
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | PRUNIOSIDE A, CHEMBL471286, [2-Methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, 356040-07-8 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C25H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIAMHLDJJPJHOO-AQCRIIIFSA-N |
| Fcsp3 | 0.44 |
| Logs | -2.562 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.447 |
| Compound Name | Prunioside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1492581333333347 |
| Inchi | InChI=1S/C25H30O11/c1-13(2)23(36-19(28)8-5-14-3-6-16(27)7-4-14)17-11-15(24(32)34-17)9-10-33-25-22(31)21(30)20(29)18(12-26)35-25/h3-9,17-18,20-23,25-27,29-31H,1,10-12H2,2H3/b8-5+,15-9-/t17?,18-,20-,21+,22-,23?,25-/m1/s1 |
| Smiles | CC(=C)C(C1C/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C(=O)O1)OC(=O)/C=C/C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Prunifolia (Plant) Rel Props:Source_db:cmaup_ingredients