5-Hydroxy-6-(4-hydroxy-1-methyl-5,8-dioxo-6,7-dihydronaphthalen-2-yl)-2-methylnaphthalene-1,4-dione
PubChem CID: 46888888
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| Compound Synonyms | CHEMBL1097168 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-6-(4-hydroxy-1-methyl-5,8-dioxo-6,7-dihydronaphthalen-2-yl)-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BILDVPLFDVMZBG-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -5.04 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.851 |
| Compound Name | 5-Hydroxy-6-(4-hydroxy-1-methyl-5,8-dioxo-6,7-dihydronaphthalen-2-yl)-2-methylnaphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.566599657142858 |
| Inchi | InChI=1S/C22H16O6/c1-9-7-16(25)19-12(21(9)27)4-3-11(22(19)28)13-8-17(26)20-15(24)6-5-14(23)18(20)10(13)2/h3-4,7-8,26,28H,5-6H2,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=CC(=C4C(=O)CCC(=O)C4=C3C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sedum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all