5-hydroxy-2-(4-methoxyphenoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 101552465
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| Compound Synonyms | CHEMBL3325485 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-(4-methoxyphenoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C22H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIQZTOOLPDEEEQ-RECXWPGBSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.583 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.318 |
| Compound Name | 5-hydroxy-2-(4-methoxyphenoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 | -2.7831112787878793 |
| Inchi | InChI=1S/C22H22O11/c1-29-10-2-4-11(5-3-10)30-17-8-14(25)18-13(24)6-12(7-15(18)32-17)31-22-21(28)20(27)19(26)16(9-23)33-22/h2-8,16,19-24,26-28H,9H2,1H3/t16-,19-,20+,21-,22-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)OC2=CC(=O)C3=C(C=C(C=C3O2)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 Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients