| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5266270
Max Phase: Preclinical
Molecular Formula: C25H26O6
Molecular Weight: 422.48
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O
Standard InChI: InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-12,26-27,29-30H,7-8H2,1-4H3
Standard InChI Key: QLZMBCVLWOJASJ-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 22 member 1 646 Activities
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Solute carrier family 22 member 2 261 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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 |
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Properties
| Molecular Weight: 422.48 | Molecular Weight (Monoisotopic): 422.1729 | AlogP: 5.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.13 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.41 | CX Basic pKa: | CX LogP: 5.86 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: 1.91 |
References
| 1. Bi Y, Wang X, Han L, Tian Y, Bo T, Li C, Shi B, Gui C, Zhang Y.. (2023) Selective Inhibition of Organic Cation Transporter 1 by Benzoylpaeoniflorin Attenuates Hepatic Lipid Accumulation through AMPK Activation., 86 (1.0): [PMID:36563333] [10.1021/acs.jnatprod.2c00927] |
Source
Source(1):