| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA444389
Max Phase: Preclinical
Molecular Formula: C15H24
Molecular Weight: 204.36
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Beta-Bisabolene
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(CCC=C(C)C)[C@H]1CC=C(C)CC1
Standard InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1
Standard InChI Key: XZRVRYFILCSYSP-HNNXBMFYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
rhinovirus A1B 360 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: 204.36 | Molecular Weight (Monoisotopic): 204.1878 | AlogP: 5.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: 2.87 |
References
| 1. Denyer CV, Jackson P, Loakes DM, Ellis MR, Young DA.. (1994) Isolation of antirhinoviral sesquiterpenes from ginger (Zingiber officinale)., 57 (5): [PMID:8064299] [10.1021/np50107a017] |
Source
Source(1):