3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-2-(4-methoxy-6-oxopyran-2-yl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoic acid
PubChem CID: 72697729
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2442454 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-2-(4-methoxy-6-oxopyran-2-yl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C23H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAQQPPTURCVOJI-XOJJGSGWSA-N |
| Fcsp3 | 0.3478260869565217 |
| Rotatable Bond Count | 10.0 |
| Compound Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-2-(4-methoxy-6-oxopyran-2-yl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.127 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 492.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0377988857142877 |
| Inchi | InChI=1S/C23H24O12/c1-31-15-8-14(33-19(27)9-15)7-4-12-2-5-13(6-3-12)34-23-22(30)21(29)20(28)16(35-23)11-32-18(26)10-17(24)25/h2-9,16,20-23,28-30H,10-11H2,1H3,(H,24,25)/b7-4+/t16-,20-,21+,22-,23-/m1/s1 |
| Smiles | COC1=CC(=O)OC(=C1)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients