| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287538
Max Phase: Preclinical
Molecular Formula: C37H46O11
Molecular Weight: 666.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCCC[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]3(OC2(C)C)[C@@](OC(C)=O)([C@@H](OC(=O)c2ccccc2)CC[C@]3(C)O)[C@@H]1OC(=O)c1ccccc1
Standard InChI: InChI=1S/C37H46O11/c1-23(38)44-31-29-27(19-13-14-22-43-6)30(46-33(41)26-17-11-8-12-18-26)36(47-24(2)39)28(45-32(40)25-15-9-7-10-16-25)20-21-35(5,42)37(31,36)48-34(29,3)4/h7-12,15-18,27-31,42H,13-14,19-22H2,1-6H3/t27-,28+,29-,30-,31-,35+,36-,37+/m1/s1
Standard InChI Key: JHTXDDLQJDLFCM-MADCNHOOSA-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: 666.76 | Molecular Weight (Monoisotopic): 666.3040 | AlogP: 4.83 | #Rotatable Bonds: 11 |
| Polar Surface Area: 143.89 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.68 | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.20 | Np Likeness Score: 1.60 |
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):