Acacetin 7-O-(6-O-malonylglucoside)
PubChem CID: 101916478
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Acacetin 7-O-(6-O-malonylglucoside), CHEMBL4443051, HY-N13041, CS-1102422 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| 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-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C25H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJNCCCFFKAXJKJ-GOZZSVHWSA-N |
| Fcsp3 | 0.32 |
| Logs | -4.264 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.663 |
| Compound Name | Acacetin 7-O-(6-O-malonylglucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 532.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9343937473684223 |
| Inchi | InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)16-8-15(27)21-14(26)6-13(7-17(21)37-16)36-25-24(33)23(32)22(31)18(38-25)10-35-20(30)9-19(28)29/h2-8,18,22-26,31-33H,9-10H2,1H3,(H,28,29)/t18-,22-,23+,24-,25-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients