| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3980175
Max Phase: Preclinical
Molecular Formula: C21H22O10
Molecular Weight: 434.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](Oc2cc(O)cc(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C21H22O10/c22-10-16-18(27)19(28)20(21(30-16)29-15-8-13(24)7-14(25)9-15)31-17(26)6-3-11-1-4-12(23)5-2-11/h1-9,16,18-25,27-28H,10H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1
Standard InChI Key: IKFRTNQSGKBZOF-JSYAWONVSA-N
Associated Targets(non-human)
Peroxisome proliferator-activated receptor gamma 748 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: 434.40 | Molecular Weight (Monoisotopic): 434.1213 | AlogP: 0.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 166.14 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.97 | CX Basic pKa: | CX LogP: 1.52 | CX LogD: 1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: 1.92 |
References
| 1. Zhang X, Chen C, Li Y, Chen D, Dong L, Na W, Wu C, Zhang J, Li Y.. (2016) Tadehaginosides A-J, Phenylpropanoid Glucosides from Tadehagi triquetrum, Enhance Glucose Uptake via the Upregulation of PPARγ and GLUT-4 in C2C12 Myotubes., 79 (5): [PMID:27100993] [10.1021/acs.jnatprod.5b00820] |
Source
Source(1):