| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA315670
Max Phase: Preclinical
Molecular Formula: C25H20O10
Molecular Weight: 480.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O
Standard InChI: InChI=1S/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-29,31H,10H2,1H3/t20-,24-/m1/s1
Standard InChI Key: BVKQRAYKLBRNIK-HYBUGGRVSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Solute carrier family 2, facilitated glucose transporter member 4 6 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: 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 |
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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: 480.43 | Molecular Weight (Monoisotopic): 480.1056 | AlogP: 3.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 159.05 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.38 | CX Basic pKa: | CX LogP: 2.97 | CX LogD: 1.84 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: 1.85 |
References
| 1. Guz NR, Stermitz FR, Johnson JB, Beeson TD, Willen S, Hsiang J, Lewis K.. (2001) Flavonolignan and flavone inhibitors of a Staphylococcus aureus multidrug resistance pump: structure-activity relationships., 44 (2): [PMID:11170636] [10.1021/jm0004190] |
| 2. Zarrelli A, Romanucci V, Tuccillo C, Federico A, Loguercio C, Gravante R, Di Fabio G.. (2014) New silibinin glyco-conjugates: synthesis and evaluation of antioxidant properties., 24 (22): [PMID:25442301] [10.1016/j.bmcl.2014.10.023] |
| 3. Vimberg V, Kuzma M, Stodůlková E, Novák P, Bednárová L, Šulc M, Gažák R.. (2015) Hydnocarpin-Type Flavonolignans: Semisynthesis and Inhibitory Effects on Staphylococcus aureus Biofilm Formation., 78 (8): [PMID:26273725] [10.1021/acs.jnatprod.5b00430] |
| 4. Granchi C, Fortunato S, Minutolo F.. (2016) Anticancer agents interacting with membrane glucose transporters., 7 (9): [PMID:28042452] [10.1039/C6MD00287K] |
Source
Source(1):