7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 5318029
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C22H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSLBWGKNSBMTJL-KWZJZKIMSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.689 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.603 |
| Compound Name | 7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8097135090909098 |
| Inchi | InChI=1S/C22H24O11/c1-30-13-3-2-9(4-11(13)25)14-7-12(26)18-15(31-14)5-10(24)6-16(18)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14?,17-,19?,20+,21?,22?/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC4C([C@H](C([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients