| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280381
Max Phase: Preclinical
Molecular Formula: C39H48O9
Molecular Weight: 660.80
Associated Items:
Representations
Canonical SMILES: C=C(C)/C=C/[C@@]1(C)C=CC2=C(O1)C(CC=C(C)C)=C1O[C@]34C(C(=O)[C@@H]1C2O)[C@@H](OCC)[C@@H]1C[C@H]3C(C)(C)O[C@@]4(C/C=C(\C)C(=O)O)C1=O
Standard InChI: InChI=1S/C39H48O9/c1-10-45-33-25-19-26-36(7,8)48-38(34(25)42,18-14-22(6)35(43)44)39(26)28(33)30(41)27-29(40)23-15-17-37(9,16-13-21(4)5)46-31(23)24(32(27)47-39)12-11-20(2)3/h11,13-17,25-29,33,40H,4,10,12,18-19H2,1-3,5-9H3,(H,43,44)/b16-13+,22-14+/t25-,26-,27-,28?,29?,33-,37-,38-,39-/m0/s1
Standard InChI Key: JTHQZIYUVSNPEF-AYMQTITDSA-N
Associated Targets(non-human)
Alpha-glucosidase 187 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 660.80 | Molecular Weight (Monoisotopic): 660.3298 | AlogP: 5.87 | #Rotatable Bonds: 9 |
| Polar Surface Area: 128.59 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 4.39 | CX LogD: 1.15 |
| Aromatic Rings: 0 | Heavy Atoms: 48 | QED Weighted: 0.18 | Np Likeness Score: 2.69 |
References
| 1. Santos CMM, Freitas M, Fernandes E.. (2018) A comprehensive review on xanthone derivatives as α-glucosidase inhibitors., 157 [PMID:30282319] [10.1016/j.ejmech.2018.07.073] |
Source
Source(1):