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Isouvaretin
ID: ALA5274935
Chembl Id: CHEMBL5274935
Max Phase: Preclinical
Molecular Formula: C23H22O5
Molecular Weight: 378.42
Associated Items:
Names and Identifiers
Canonical SMILES: COc1c(Cc2ccccc2O)c(O)cc(O)c1C(=O)CCc1ccccc1
Standard InChI: InChI=1S/C23H22O5/c1-28-23-17(13-16-9-5-6-10-18(16)24)20(26)14-21(27)22(23)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3
Standard InChI Key: WKYGVDYQMIWYES-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
MCF7 (126967 Activities)
Associated Targets(non-human)
Bacillus subtilis (32866 Activities)
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Staphylococcus epidermidis (22802 Activities)
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Escherichia coli (133304 Activities)
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Pectobacterium carotovorum (295 Activities)
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Enterococcus raffinosus (5 Activities)
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Pseudomonas putida (467 Activities)
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Paraburkholderia caledonica (5 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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Calculated Properties
| Molecular Weight: 378.42 | Molecular Weight (Monoisotopic): 378.1467 | AlogP: 4.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.99 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.24 | CX Basic pKa: | CX LogP: 5.48 | CX LogD: 4.33 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: 0.88 |
References
| 1. Maeda G, Gilissen PJ, Rudenko A, van der Wal J, Bourgard C, Gupta AK, Sunnerhagen P, Munissi JJE, Nyandoro SS, Erdélyi M.. (2021) Oxygenated Cyclohexene Derivatives from the Stem and Root Barks of Uvaria pandensis., 84 (12.0): [PMID:34802242] [10.1021/acs.jnatprod.1c00811] |
Source
Source(1):