| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287540
Max Phase: Preclinical
Molecular Formula: C39H40O12
Molecular Weight: 700.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@]3(OC(C)=O)[C@@H](OC(=O)c4ccccc4)CC[C@](C)(O)[C@@]13OC2(C)C
Standard InChI: InChI=1S/C39H40O12/c1-23(40)46-31-29-30(48-34(43)26-17-11-7-12-18-26)32(49-35(44)27-19-13-8-14-20-27)38(50-24(2)41)28(47-33(42)25-15-9-6-10-16-25)21-22-37(5,45)39(31,38)51-36(29,3)4/h6-20,28-32,45H,21-22H2,1-5H3/t28-,29+,30+,31+,32+,37-,38+,39-/m0/s1
Standard InChI Key: UGZJBYQMLKPSRO-IBYODGHESA-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: 700.74 | Molecular Weight (Monoisotopic): 700.2520 | AlogP: 4.62 | #Rotatable Bonds: 8 |
| 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: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 3 | Heavy Atoms: 51 | QED Weighted: 0.26 | Np Likeness Score: 1.64 |
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):