Dioncoquinone A
PubChem CID: 25113766
Connections displayed (default: 10).
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| Compound Synonyms | Dioncoquinone A, CHEMBL1915213 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4,8-dihydroxy-3-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-1,2-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C17H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRYVKAVZEQFXFB-ACMQDLBVSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.655 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.135 |
| Compound Name | Dioncoquinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 382.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9941346444444448 |
| Inchi | InChI=1S/C17H18O10/c1-5-10(19)6-2-3-7(12(21)9(6)14(23)11(5)20)26-17-16(25)15(24)13(22)8(4-18)27-17/h2-3,8,13,15-19,21-22,24-25H,4H2,1H3/t8-,13-,15+,16-,17-/m1/s1 |
| Smiles | CC1=C(C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(=O)C1=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triphyophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients