| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287537
Max Phase: Preclinical
Molecular Formula: C29H36O12
Molecular Weight: 576.60
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@](O)([C@@H]1OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@H](C(C)=O)C[C@]3(C)O
Standard InChI: InChI=1S/C29H36O12/c1-14(30)19-13-27(7,35)29-23(39-17(4)33)20(26(5,6)41-29)21(37-15(2)31)24(28(29,36)22(19)38-16(3)32)40-25(34)18-11-9-8-10-12-18/h8-12,19-24,35-36H,13H2,1-7H3/t19-,20-,21-,22+,23-,24-,27+,28-,29+/m1/s1
Standard InChI Key: PRRRTCUMSXWRBE-WNPNBALPSA-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: 576.60 | Molecular Weight (Monoisotopic): 576.2207 | AlogP: 1.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 171.96 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.60 | CX Basic pKa: | CX LogP: 0.87 | CX LogD: 0.87 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.37 | Np Likeness Score: 1.72 |
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):