| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269291
Max Phase: Preclinical
Molecular Formula: C26H32O10
Molecular Weight: 504.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1
Standard InChI: InChI=1S/C26H32O10/c1-14-9-22(35-17(4)29)25(12-32-15(2)27)20(5-6-21(34-16(3)28)26(25)13-33-26)24(14)10-19(36-23(24)30)18-7-8-31-11-18/h7-8,11,14,19-22H,5-6,9-10,12-13H2,1-4H3/t14-,19-,20-,21+,22+,24-,25+,26-/m1/s1
Standard InChI Key: RCVVNRBNRKRZGL-BMQMGEQGSA-N
Associated Targets(non-human)
Tenebrio molitor 178 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: 504.53 | Molecular Weight (Monoisotopic): 504.1995 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.87 | 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: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: 2.91 |
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):