| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA490162
Max Phase: Preclinical
Molecular Formula: C20H20O7
Molecular Weight: 372.37
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 4'-Isobutyrylhomoeriodictyol
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1OC(=O)C(C)C
Standard InChI: InChI=1S/C20H20O7/c1-10(2)20(24)27-15-5-4-11(6-17(15)25-3)16-9-14(23)19-13(22)7-12(21)8-18(19)26-16/h4-8,10,16,21-22H,9H2,1-3H3/t16-/m0/s1
Standard InChI Key: IGCZWOGVHOOOEO-INIZCTEOSA-N
Associated Targets(Human)
Taste receptor type 2 member 31 86 Activities
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: 372.37 | Molecular Weight (Monoisotopic): 372.1209 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.87 | CX Basic pKa: | CX LogP: 3.83 | CX LogD: 3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: 1.34 |
References
| 1. Liu YL, Ho DK, Cassady JM, Cook VM, Baird WM.. (1992) Isolation of potential cancer chemopreventive agents from Eriodictyon californicum., 55 (3): [PMID:1593282] [10.1021/np50081a012] |
| 2. Kinghorn AD, Pan L, Fletcher JN, Chai H.. (2011) The relevance of higher plants in lead compound discovery programs., 74 (6): [PMID:21650152] [10.1021/np200391c] |
Source
Source(1):