| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA205153
Max Phase: Preclinical
Molecular Formula: C22H30O4
Molecular Weight: 358.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/C)OC1=O
Standard InChI: InChI=1S/C22H30O4/c1-5-16-12-15(20(25)26-16)7-8-17-14(2)6-9-18-21(17,3)11-10-19(24)22(18,4)13-23/h5,7-8,12,17-19,23-24H,2,6,9-11,13H2,1,3-4H3/b8-7+,16-5-/t17-,18+,19-,21+,22+/m1/s1
Standard InChI Key: ZIEKMMQLKMDFSM-UTPJPTOUSA-N
Associated Targets(Human)
Beta-glucosidase cytosolic 63 Activities
Maltase-glucoamylase 654 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 358.48 | Molecular Weight (Monoisotopic): 358.2144 | AlogP: 3.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: 3.34 |
References
| 1. Dai GF, Xu HW, Wang JF, Liu FW, Liu HM.. (2006) Studies on the novel alpha-glucosidase inhibitory activity and structure-activity relationships for andrographolide analogues., 16 (10): [PMID:16504503] [10.1016/j.bmcl.2006.02.011] |
Source
Source(1):