3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID: 155561822
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4582531 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C27H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAGZTRYNXDZEJI-XJVFGQNOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.341 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.948 |
| Compound Name | 3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 574.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3993246878048793 |
| Inchi | InChI=1S/C27H26O14/c1-12(28)38-26-24(34)20(11-37-22(33)10-21(31)32)41-27(25(26)35)39-15-7-16(29)23-17(30)9-18(40-19(23)8-15)13-3-5-14(36-2)6-4-13/h3-9,20,24-27,29,34-35H,10-11H2,1-2H3,(H,31,32)/t20-,24-,25-,26+,27-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)OC)O)COC(=O)CC(=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