3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 44257232
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| Compound Synonyms | Calycosin 7-O-glucoside, SCHEMBL12789308, LMPK12050045 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WACBUPFEGWUGPB-BLQBXXAQSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.864 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.607 |
| Compound Name | 3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5532296000000008 |
| Inchi | InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17?,19-,20+,21?,22-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients