3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 9824910
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| Compound Synonyms | CHEMBL3426713 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | QOBIRJABWHKJBS-OACYRQNASA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,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 | 714.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,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 | -2.203056 |
| Inchi | InChI=1S/C21H20O11/c22-6-14-16(27)17(28)18(29)21(31-14)32-20-12(24)4-2-9-15(26)10(7-30-19(9)20)8-1-3-11(23)13(25)5-8/h1-5,7,14,16-18,21-25,27-29H,6H2/t14-,16-,17+,18-,21+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Xlogp | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H20O11 |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients