(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(6-hydroxy-7-methoxy-4-oxo-2-phenylchromen-5-yl)oxyoxane-2-carboxylic acid
PubChem CID: 22524420
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | RXOPIWRTYRCEMW-GNYGEYGVSA-N |
| Fcsp3 | 0.2727272727272727 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(6-hydroxy-7-methoxy-4-oxo-2-phenylchromen-5-yl)oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.101 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 763.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 460.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(6-hydroxy-7-methoxy-4-oxo-2-phenylchromen-5-yl)oxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.7799120787878797 |
| Inchi | InChI=1S/C22H20O11/c1-30-13-8-12-14(10(23)7-11(31-12)9-5-3-2-4-6-9)19(15(13)24)32-22-18(27)16(25)17(26)20(33-22)21(28)29/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17+,18-,20+,22-/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H20O11 |
- 1. Outgoing r'ship
FOUND_INto/from Stachys Palustris (Plant) Rel Props:Source_db:cmaup_ingredients