7,8-dihydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 5320057
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL250694 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7,8-dihydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C21H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYSRTHIUABRSAB-UZWZRHDMSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.093 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.203 |
| Compound Name | 7,8-dihydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4884552000000006 |
| Inchi | InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(32-14)31-13-6-11(25)16(26)20-15(13)10(24)5-12(30-20)8-1-3-9(23)4-2-8/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12?,14-,17-,18+,19-,21-/m1/s1 |
| Smiles | C1C(OC2=C(C(=CC(=C2C1=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Populus Koreana (Plant) Rel Props:Reference: