Anti-inflammatory agent 57
PubChem CID: 10904483
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| Compound Synonyms | Anti-inflammatory agent 57, 440094-34-8, CHEMBL464293, HY-N12101, DA-61124, CS-0891686, G88959, [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] propanoate, Propionic acid (9R,10R)-9-acetoxy-8,8-dimethyl-9,10-dihydro-2H,8H-benzo[1,2-b:3,4- b']dipyran-2-one-, Propionic acid (9R,10R)-9-acetoxy-8,8-dimethyl-9,10-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one-10-yl ester |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IGMRYMQUDCGCFD-QZTJIDSGSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.043 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.428 |
| Compound Name | Anti-inflammatory agent 57 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.488759784615385 |
| Inchi | InChI=1S/C19H20O7/c1-5-13(21)24-17-15-12(26-19(3,4)18(17)23-10(2)20)8-6-11-7-9-14(22)25-16(11)15/h6-9,17-18H,5H2,1-4H3/t17-,18-/m1/s1 |
| Smiles | CCC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prionosciadium Watsoni (Plant) Rel Props:Source_db:cmaup_ingredients