| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA525915
Max Phase: Preclinical
Molecular Formula: C25H38O2
Molecular Weight: 370.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CCOC2=O)C(C)(C)CCC1
Standard InChI: InChI=1S/C25H38O2/c1-19(11-7-13-22-16-18-27-24(22)26)9-6-10-20(2)14-15-23-21(3)12-8-17-25(23,4)5/h10-11,16H,6-9,12-15,17-18H2,1-5H3/b19-11+,20-10+
Standard InChI Key: JNEMQZQEAUFPOT-CWGBCDKESA-N
Associated Targets(non-human)
Microbotryum violaceum 192 Activities
Molecule Features
| Natural Product: No | 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: 370.58 | Molecular Weight (Monoisotopic): 370.2872 | AlogP: 7.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.39 | CX Basic pKa: | CX LogP: 7.17 | CX LogD: 7.17 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: 2.74 |
References
| 1. Kirsch G, Köng GM, Wright AD, Kaminsky R.. (2000) A new bioactive sesterterpene and antiplasmodial alkaloids from the marine sponge hyrtios cf. erecta., 63 (6): [PMID:10869210] [10.1021/np990555b] |
Source
Source(1):