| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252626
Max Phase: Preclinical
Molecular Formula: C20H28O4
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1COC(=O)[C@@]12C[C@H]1CC[C@@H](OC(=O)/C(C)=C\C)[C@H](C)[C@@]1(C)C2
Standard InChI: InChI=1S/C20H28O4/c1-6-12(2)17(21)24-16-8-7-15-9-20(11-19(15,5)14(16)4)13(3)10-23-18(20)22/h6,14-16H,3,7-11H2,1-2,4-5H3/b12-6-/t14-,15+,16+,19+,20+/m0/s1
Standard InChI Key: FJDDYDAPZXSWAP-ZWQIZNORSA-N
Associated Targets(non-human)
Coptotermes formosanus 677 Activities
Lemna aequinoctialis 120 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lactuca sativa 1092 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Agrostis stolonifera 91 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 332.44 | Molecular Weight (Monoisotopic): 332.1988 | AlogP: 3.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.60 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: 3.05 |
References
| 1. Cantrell CL, Duke SO, Fronczek FR, Osbrink WL, Mamonov LK, Vassilyev JI, Wedge DE, Dayan FE.. (2007) Phytotoxic Eremophilanes from Ligularia macrophylla., 55 (26): [PMID:18044832] [10.1021/jf072548w] |
Source
Source(1):