5,7-dihydroxy-2-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 10090524
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| Compound Synonyms | CHEMBL463311 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-2-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C16H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQTOXSRALDSLMY-HMXKMONRSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.343 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.402 |
| Compound Name | 5,7-dihydroxy-2-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 370.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4728373846153846 |
| Inchi | InChI=1S/C16H18O10/c1-5-2-6(18)10-7(19)3-8(20)14(15(10)24-5)26-16-13(23)12(22)11(21)9(4-17)25-16/h2-3,9,11-13,16-17,19-23H,4H2,1H3/t9-,11-,12+,13-,16+/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all