6-Acetyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione
PubChem CID: 135516704
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL17603110 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-acetyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H8O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXPSORFCNDGTBU-UHFFFAOYSA-N |
| Fcsp3 | 0.0833333333333333 |
| Logs | -3.413 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.648 |
| Compound Name | 6-Acetyl-2,3,5,7,8-pentahydroxynaphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.022 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 280.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6340656 |
| Inchi | InChI=1S/C12H8O8/c1-2(13)3-6(14)4-5(8(16)7(3)15)10(18)12(20)11(19)9(4)17/h14-16,19-20H,1H3 |
| Smiles | CC(=O)C1=C(C2=C(C(=C1O)O)C(=O)C(=C(C2=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Setaria Italica (Plant) Rel Props:Source_db:cmaup_ingredients