5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID: 5383409
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| Compound Synonyms | Scoparin, NSC-167408, DTXSID90952509, NSC167408, 4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, 1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]hexitol |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C22H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXHFXGHAELQJGK-UHFFFAOYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.622 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.794 |
| Compound Name | 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.417411278787879 |
| Inchi | InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all