5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 59991339
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | VUGRLRAUZWGZJP-JWFOYSBNSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.549556 |
| Inchi | InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21?/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Xlogp | 0.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H20O11 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients