| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3315351
Max Phase: Preclinical
Molecular Formula: C22H34O4
Molecular Weight: 362.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O
Standard InChI: InChI=1S/C22H34O4/c1-14(13-20(24)25)7-9-17-15(2)8-10-18-21(4,5)19(26-16(3)23)11-12-22(17,18)6/h13,17-19H,2,7-12H2,1,3-6H3,(H,24,25)/b14-13+/t17-,18-,19-,22+/m0/s1
Standard InChI Key: OMNJRQNCWHCCBZ-BULWIKRESA-N
Associated Targets(Human)
Taste receptor type 2 member 31 86 Activities
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: 362.51 | Molecular Weight (Monoisotopic): 362.2457 | AlogP: 5.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.62 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 1.98 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: 3.01 |
References
| 1. Li J, Pan L, Fletcher JN, Lv W, Deng Y, Vincent MA, Slack JP, McCluskey TS, Jia Z, Cushman M, Kinghorn AD.. (2014) In vitro evaluation of potential bitterness-masking terpenoids from the Canada goldenrod (Solidago canadensis)., 77 (7): [PMID:24999828] [10.1021/np5001413] |
Source
Source(1):