| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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(+/-)-bleochrin F
ID: ALA5288985
Chembl Id: CHEMBL5288985
Max Phase: Preclinical
Molecular Formula: C22H20O4
Molecular Weight: 348.40
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc(O)cc2c1C(c1ccc(O)cc1)c1ccc(O)cc1CC2
Standard InChI: InChI=1S/C22H20O4/c1-26-20-12-18(25)11-15-3-2-14-10-17(24)8-9-19(14)21(22(15)20)13-4-6-16(23)7-5-13/h4-12,21,23-25H,2-3H2,1H3
Standard InChI Key: FUEYESNXMOICOM-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
CCRF-CEM (65223 Activities)
ADR5000 cell line (115 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: | 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 |
|---|
Calculated Properties
| Molecular Weight: 348.40 | Molecular Weight (Monoisotopic): 348.1362 | AlogP: 4.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.37 | CX Basic pKa: ┄ | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: 0.92 |
References
| 1. Geske L, Baier J, Boulos JC, Efferth T, Opatz T.. (2023) Xylochemical Synthesis and Biological Evaluation of the Orchidaceous Natural Products Isoarundinin I, Bleochrin F, Blestanol K, and Pleionol., 86 (1.0): [PMID:36538372] [10.1021/acs.jnatprod.2c00830] |
Source
Source(1):