| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287547
Max Phase: Preclinical
Molecular Formula: C29H36O11
Molecular Weight: 560.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)C(C)C[C@H](C(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@H]1OC(=O)c1ccccc1
Standard InChI: InChI=1S/C29H36O11/c1-14-13-20(15(2)30)23(37-17(4)32)28(35)25(39-26(34)19-11-9-8-10-12-19)22(36-16(3)31)21-24(38-18(5)33)29(14,28)40-27(21,6)7/h8-12,14,20-25,35H,13H2,1-7H3/t14?,20-,21-,22-,23+,24-,25+,28-,29-/m1/s1
Standard InChI Key: GZLDHWRFYBTNAA-RZKXHYTPSA-N
Associated Targets(non-human)
Spodoptera littoralis 798 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: 560.60 | Molecular Weight (Monoisotopic): 560.2258 | AlogP: 2.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 151.73 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.68 | CX Basic pKa: | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.40 | Np Likeness Score: 1.81 |
References
| 1. Gonzalez AG, Jimenez IA, Ravelo AG, Coll J, Gonzalez JA, Lloria J. (1997) Antifeedant activity of sesquiterpenes from celastraceae, 25 (6): [10.1016/S0305-1978(97)00035-5] |
Source
Source(1):