| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4525565
Max Phase: Preclinical
Molecular Formula: C21H20O6
Molecular Weight: 368.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](c1ccc(O)c(O)c1)CC2=O
Standard InChI: InChI=1S/C21H20O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-8,16,22-23,25H,9H2,1-3H3/t16-/m0/s1
Standard InChI Key: UBORANBAZCARPM-INIZCTEOSA-N
Associated Targets(non-human)
Candida albicans 78123 Activities
Trichophyton 22 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: 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 |
|---|
Properties
| Molecular Weight: 368.39 | Molecular Weight (Monoisotopic): 368.1260 | AlogP: 4.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.95 | CX Basic pKa: | CX LogP: 4.25 | CX LogD: 4.24 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: 2.60 |
References
| 1. Jin YS.. (2019) Recent advances in natural antifungal flavonoids and their derivatives., 29 (19): [PMID:31427220] [10.1016/j.bmcl.2019.07.048] |
Source
Source(1):