7-hydroxy-3-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 14583643
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| Compound Synonyms | 128508-06-5, DTXSID201139969, 5-(I(2)-D-Glucopyranosyloxy)-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 7-Hydroxy-3-(4-hydroxyphenyl)-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-hydroxy-3-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C21H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXLQONQJSWSJJX-CMWLGVBASA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.88 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.746 |
| Compound Name | 7-hydroxy-3-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3362976838709684 |
| Inchi | InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-14-6-11(24)5-13-16(14)17(25)12(8-29-13)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barbarea Verna (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Blitum Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orthocaulis Attenuatus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scabiosa Pyrenaica (Plant) Rel Props:Source_db:cmaup_ingredients