| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4750250
Max Phase: Preclinical
Molecular Formula: C20H28O2
Molecular Weight: 300.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC1=C(Cc2ccoc2)C(=O)[C@@]2(C)CCCC(C)(C)[C@@H]2C1
Standard InChI: InChI=1S/C20H28O2/c1-5-15-12-17-19(2,3)8-6-9-20(17,4)18(21)16(15)11-14-7-10-22-13-14/h7,10,13,17H,5-6,8-9,11-12H2,1-4H3/t17-,20-/m0/s1
Standard InChI Key: FEHAAHKDGHYHAU-PXNSSMCTSA-N
Associated Targets(non-human)
J774.A1 2436 Activities
NACHT, LRR and PYD domains-containing protein 3 641 Activities
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RAW264.7 28094 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: Unknown | 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 |
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Properties
| Molecular Weight: 300.44 | Molecular Weight (Monoisotopic): 300.2089 | AlogP: 5.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.21 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.69 | CX LogD: 5.69 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: 1.90 |
References
| 1. González-Cofrade L,Oramas-Royo S,Cuadrado I,Amesty Á,Hortelano S,Estevez-Braun A,de Las Heras B. (2020) Dehydrohispanolone Derivatives Attenuate the Inflammatory Response through the Modulation of Inflammasome Activation., 83 (7.0): [PMID:32584575] [10.1021/acs.jnatprod.0c00200] |
| 2. Marco JL. (2020) Isolation, reactivity, pharmacological activities and total synthesis of hispanolone and structurally related diterpenes from Labiatae plants., 30 (21): [PMID:32818604] [10.1016/j.bmcl.2020.127498] |
Source
Source(1):