| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269290
Max Phase: Preclinical
Molecular Formula: C26H36O10
Molecular Weight: 508.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1C=C([C@H]2C[C@@]3(C(=O)O2)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3CCC[C@]23CO3)C(OC)O1
Standard InChI: InChI=1S/C26H36O10/c1-14-9-20(34-16(3)28)26(13-32-15(2)27)19(7-6-8-24(26)12-33-24)25(14)11-18(35-23(25)29)17-10-21(30-4)36-22(17)31-5/h10,14,18-22H,6-9,11-13H2,1-5H3/t14-,18-,19-,20+,21?,22?,24+,25-,26+/m1/s1
Standard InChI Key: ZMJIAMAFTSVQKN-GEMWXSCSSA-N
Associated Targets(non-human)
Tenebrio molitor 178 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: 508.56 | Molecular Weight (Monoisotopic): 508.2308 | AlogP: 2.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.12 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: 3.16 |
References
| 1. Enriz RD, Baldoni HA, Zamora MA, Jáuregui EA, Sosa ME, Tonn CE, Luco JM, Gordaliza M.. (2000) Structure-antifeedant activity relationship of clerodane diterpenoids. Comparative study with withanolides and azadirachtin., 48 (4): [PMID:10775402] [10.1021/jf990006b] |
Source
Source(1):