ID: ALA4798291
Chembl Id: CHEMBL4798291
PubChem CID: 162675317
Max Phase: Preclinical
Molecular Formula: C21H20O10
Molecular Weight: 432.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)ccc12
Standard InChI: InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-14-4-1-9(5-13(14)25)15-7-12(24)11-3-2-10(23)6-16(11)29-15/h1-7,17-23,25-28H,8H2/t17-,18-,19+,20-,21-/m1/s1
Standard InChI Key: KDSUOKCMHPQUHR-YMQHIKHWSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 432.38 | Molecular Weight (Monoisotopic): 432.1056 | AlogP: 0.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 170.05 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.51 | CX Basic pKa: ┄ | CX LogP: -0.21 | CX LogD: -1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: 1.79 |
| 1. Zhang M,Zhang Y,Huang Q,Duan H,Zhao G,Liu L,Li Y. (2021) Flavonoids from Sophora alopecuroides L. improve palmitate-induced insulin resistance by inhibiting PTP1B activity in vitro., 35 [PMID:33412152] [10.1016/j.bmcl.2021.127775] |
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