| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269284
Max Phase: Preclinical
Molecular Formula: C27H36O8
Molecular Weight: 488.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C)C(=O)OC(C2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)C43)C1
Standard InChI: InChI=1S/C27H36O8/c1-13-9-19(35-23(30)14(13)2)18-12-34-27(33)11-17-16(15-6-8-25(18,31)22(15)27)10-21(29)26(32)7-4-5-20(28)24(17,26)3/h4-5,15-19,21-22,29,31-33H,6-12H2,1-3H3/t15-,16-,17-,18?,19?,21+,22?,24-,25+,26-,27-/m0/s1
Standard InChI Key: PWOQZALPCPJOIQ-XVCCPYNMSA-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: 488.58 | Molecular Weight (Monoisotopic): 488.2410 | AlogP: 1.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 133.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: 3.22 |
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):