| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287541
Max Phase: Preclinical
Molecular Formula: C34H38O12
Molecular Weight: 638.67
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@@](OC(C)=O)([C@@H](OC(=O)c2ccccc2)CC[C@]3(C)O)[C@@H]1OC(=O)c1ccccc1
Standard InChI: InChI=1S/C34H38O12/c1-19(35)41-26-25-27(42-20(2)36)34(46-31(25,4)5)32(6,40)18-17-24(43-29(38)22-13-9-7-10-14-22)33(34,45-21(3)37)28(26)44-30(39)23-15-11-8-12-16-23/h7-16,24-28,40H,17-18H2,1-6H3/t24-,25+,26+,27+,28+,32-,33+,34-/m0/s1
Standard InChI Key: NXIGDHMXJCTRGS-WTPDSDAWSA-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: 638.67 | Molecular Weight (Monoisotopic): 638.2363 | AlogP: 3.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 160.96 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.68 | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.35 | Np Likeness Score: 1.82 |
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):