| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5277218
Max Phase: Preclinical
Molecular Formula: C23H22O5
Molecular Weight: 378.42
Associated Items:
Representations
Canonical SMILES: COc1cc(C2c3ccc(O)cc3CCc3cc(O)cc(OC)c32)ccc1O
Standard InChI: InChI=1S/C23H22O5/c1-27-20-11-15(5-8-19(20)26)22-18-7-6-16(24)9-13(18)3-4-14-10-17(25)12-21(28-2)23(14)22/h5-12,22,24-26H,3-4H2,1-2H3
Standard InChI Key: LOCDKOPDFUVBHW-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
ADR5000 cell line 115 Activities
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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 |
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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: 378.42 | Molecular Weight (Monoisotopic): 378.1467 | AlogP: 4.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.36 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: 1.04 |
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):