| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA453303
Max Phase: Preclinical
Molecular Formula: C20H26O3
Molecular Weight: 314.43
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 4-Hydroxysaprothoquinone
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1ccc2c(c1CCCC(C)(C)O)C(=O)C(=O)C(C(C)C)=C2
Standard InChI: InChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3
Standard InChI Key: QJYXXTULLNTAEX-UHFFFAOYSA-N
Associated Targets(non-human)
DNA topoisomerase I 53 Activities
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: 314.43 | Molecular Weight (Monoisotopic): 314.1882 | AlogP: 3.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: 1.70 |
References
| 1. Chen X, Ding J, Ye YM, Zhang JS.. (2002) Bioactive abietane and seco-abietane diterpenoids from Salvia prionitis., 65 (7): [PMID:12141863] [10.1021/np010561j] |
Source
Source(1):