| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3938768
Max Phase: Preclinical
Molecular Formula: C19H26O3
Molecular Weight: 302.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C[C@H]1CC[C@]23C[C@@H]4[C@H](C)[C@@H](O)[C@H]5O[C@@]45[C@@]2(C)CC(=O)[C@]13C
Standard InChI: InChI=1S/C19H26O3/c1-5-11-6-7-18-8-12-10(2)14(21)15-19(12,22-15)16(18,3)9-13(20)17(11,18)4/h5,10-12,14-15,21H,1,6-9H2,2-4H3/t10-,11-,12+,14+,15+,16-,17-,18-,19-/m0/s1
Standard InChI Key: ZOKHEXLFWHFDPZ-QLFVRICGSA-N
Associated Targets(Human)
Signal transducer and activator of transcription 1-alpha/beta 808 Activities
MONO-MAC-6 495 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: 302.41 | Molecular Weight (Monoisotopic): 302.1882 | AlogP: 2.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.85 | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: 2.79 |
References
| 1. Rohr M, Oleinikov K, Jung M, Sandjo LP, Opatz T, Erkel G.. (2017) Anti-inflammatory tetraquinane diterpenoids from a Crinipellis species., 25 (2): [PMID:27887964] [10.1016/j.bmc.2016.11.016] |
Source
Source(1):