(2S,3S,4S,5R,6S)-3,5-dihydroxy-6-[6-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-methyloxane-2-carboxylic acid
PubChem CID: 92131275
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-3,5-dihydroxy-6-[6-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-methyloxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMWXTVDNHZRTBS-SKCKGXGISA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.421 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.191 |
| Compound Name | (2S,3S,4S,5R,6S)-3,5-dihydroxy-6-[6-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-methyloxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 444.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4446304000000003 |
| Inchi | InChI=1S/C22H20O10/c1-9-18(26)20(21(28)29)32-22(19(9)27)31-17-8-16-12(6-14(17)25)13(24)7-15(30-16)10-2-4-11(23)5-3-10/h2-9,18-20,22-23,25-27H,1H3,(H,28,29)/t9-,18-,19+,20-,22+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OC2=C(C=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)C(=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients