| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4754516
Max Phase: Preclinical
Molecular Formula: C31H28O13
Molecular Weight: 608.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)c(O)c5)coc4c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
Standard InChI: InChI=1S/C31H28O13/c1-40-24-10-15(2-7-21(24)33)3-9-26(35)42-14-25-28(37)29(38)30(39)31(44-25)43-17-5-6-18-23(12-17)41-13-19(27(18)36)16-4-8-20(32)22(34)11-16/h2-13,25,28-34,37-39H,14H2,1H3/b9-3+/t25-,28-,29+,30-,31-/m1/s1
Standard InChI Key: RFVNHDVACUBPJU-TUYFOBMESA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1B 8528 Activities
Associated Targets(non-human)
C2C12 756 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein-tyrosine phosphatase 1B 163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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 |
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Properties
| Molecular Weight: 608.55 | Molecular Weight (Monoisotopic): 608.1530 | AlogP: 2.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 205.58 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.65 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 2.71 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.10 | Np Likeness Score: 1.35 |
References
| 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] |
Source
Source(1):