| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CALLICARPENAL
ID: ALA2229006
Max Phase: Preclinical
Molecular Formula: C16H26O
Molecular Weight: 234.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CCC[C@@H]2[C@@](C)(CC=O)[C@H](C)CC[C@@]12C
Standard InChI: InChI=1S/C16H26O/c1-12-6-5-7-14-15(12,3)9-8-13(2)16(14,4)10-11-17/h6,11,13-14H,5,7-10H2,1-4H3/t13-,14+,15+,16+/m1/s1
Standard InChI Key: MPWIIQYWQOBNKS-UGUYLWEFSA-N
Associated Targets(non-human)
Anopheles stephensi 118 Activities
Aedes aegypti 630 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 234.38 | Molecular Weight (Monoisotopic): 234.1984 | AlogP: 4.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.51 | Np Likeness Score: 3.49 |
References
| 1. Wedge DE, Klun JA, Tabanca N, Demirci B, Ozek T, Baser KH, Liu Z, Zhang S, Cantrell CL, Zhang J.. (2009) Bioactivity-guided fractionation and GC/MS fingerprinting of Angelica sinensis and Angelica archangelica root components for antifungal and mosquito deterrent activity., 57 (2): [PMID:19113871] [10.1021/jf802820d] |
Source
Source(1):