| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SARCOLOBINE
ID: ALA2230141
Max Phase: Preclinical
Molecular Formula: C23H22O7
Molecular Weight: 410.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C1C(O4)C1(C)C
Standard InChI: InChI=1S/C23H22O7/c1-22(2)18-17-12(29-21(18)22)6-5-10-19(17)30-16-9-28-13-8-15(27-4)14(26-3)7-11(13)23(16,25)20(10)24/h5-8,16,18,21,25H,9H2,1-4H3/t16-,18?,21?,23-/m1/s1
Standard InChI Key: HJDODWXISWRQIF-RNPWIZMZSA-N
Associated Targets(non-human)
Callosobruchus maculatus 65 Activities
Molecule Features
| Natural Product: Yes | 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: 410.42 | Molecular Weight (Monoisotopic): 410.1366 | AlogP: 2.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.07 | CX Basic pKa: | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.82 | Np Likeness Score: 2.35 |
References
| 1. Belmain SR, Amoah BA, Nyirenda SP, Kamanula JF, Stevenson PC.. (2012) Highly variable insect control efficacy of Tephrosia vogelii chemotypes., 60 (40): [PMID:22970736] [10.1021/jf3032217] |
Source
Source(1):