| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287533
Max Phase: Preclinical
Molecular Formula: C31H36O9
Molecular Weight: 552.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@H]3C[C@]2(OC3(C)C)[C@@](C)(O)[C@H]1O
Standard InChI: InChI=1S/C31H36O9/c1-18(32)37-23-24(33)30(5,36)31-17-21(28(2,3)40-31)16-22(38-26(34)19-12-8-6-9-13-19)29(31,4)25(23)39-27(35)20-14-10-7-11-15-20/h6-15,21-25,33,36H,16-17H2,1-5H3/t21?,22-,23+,24-,25-,29+,30-,31+/m0/s1
Standard InChI Key: RDXSWFVBIRMSGY-ZHBBPFAKSA-N
Associated Targets(non-human)
Spodoptera littoralis 798 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: 552.62 | Molecular Weight (Monoisotopic): 552.2359 | AlogP: 3.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 128.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.56 | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.42 | Np Likeness Score: 2.10 |
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):