| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287546
Max Phase: Preclinical
Molecular Formula: C31H38O12
Molecular Weight: 602.63
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(C)C[C@H](C(C)=O)[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H]1OC(=O)c1ccccc1
Standard InChI: InChI=1S/C31H38O12/c1-15-14-22(16(2)32)25(39-18(4)34)31(42-20(6)36)27(41-28(37)21-12-10-9-11-13-21)24(38-17(3)33)23-26(40-19(5)35)30(15,31)43-29(23,7)8/h9-13,15,22-27H,14H2,1-8H3/t15?,22-,23-,24-,25+,26-,27+,30-,31-/m1/s1
Standard InChI Key: YVFCBIZXGOYZBC-HTSRGMDFSA-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: 602.63 | Molecular Weight (Monoisotopic): 602.2363 | AlogP: 2.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 157.80 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.33 | Np Likeness Score: 1.78 |
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):