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DIPLODIOL
ID: ALA470884
Max Phase: Preclinical
Molecular Formula: C12H16O4
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Diplodiol
Synonyms from Alternative Forms(1):
Canonical SMILES: CC[C@@H]1CCc2occ(CO)c(=O)c2[C@H]1O
Standard InChI: InChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3/t7-,11+/m1/s1
Standard InChI Key: BFQQKLXDPGTJKC-HQJQHLMTSA-N
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 224.26 | Molecular Weight (Monoisotopic): 224.1049 | AlogP: 1.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.98 | CX Basic pKa: | CX LogP: 0.39 | CX LogD: 0.39 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.79 | Np Likeness Score: 2.08 |
References
| 1. Bryant FO, Cutler HG, Parker SR, Jacyno JM. (1994) Effect of Fungal Natural Products in an Agrobacterium tumefaciens Potato Disc Assay, 57 (5): [10.1021/np50107a012] |
