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Chemical Molecules
Molecule Details
| Molecule ID | MOL5 | ||
| Compound Name | Purpurin | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Purpurin |
| Synonym Name | 81-54-9, Verantin, 1,2,4-Trihydroxyanthraquinone, and Hydroxylizaric acid |
| CAS ID | 81-54-9 |
| IUPAC Name | 1,2,4-trihydroxyanthracene-9,10-dione |
| Molecular Formula | C14H8O5 |
| Chemical Safety | Irritant |
| External Database ID |
6683 |
| Inchi | InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H |
| INCHI Key | BBNQQADTFFCFGB-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O |
| Molecule Type | - |
| Group | - |
| Sub-Group 1 | - |
| Sub-Group 2 | - |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Purpurin, a trihydroxyanthraquinone, is obtained from anthracene through the substitution of oxo groups at C-9 and C-10, along with hydroxy groups at C-1, C-2, and C-4. It functions as a biological pigment, a histological dye, and a plant metabolite. |
Chemical & Physical Properties
| Molecular Weight | 256.21 g/mol |
| LogP (Octanol-Water) | 2.726 |
| Hydrogen Donor Count | 3 |
| Bond Acceptor Count | 5 |
| Rotable Bond Count | 0 |
| Topological Surface Area | 91.67 Ų |
| Heavy Atom Count | 19 |
| Melting Point | 1 |
| Boiling Point | 1 |
| Water Solubility | 1 |
| Henry's Law Constant | 1 |
| pKa Dissociation Constant | |
| Vapour Pressure | |
| Molecule Density | |
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| Kovats retention Index | |
| Physical Description |
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Spectra Information
Biological Activities
| Activity Name | anti-Alzhimer |
| Molecule Target | multiple cellular targets |
| Comment |
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| References |
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