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Eremoxylarin G
ID: ALA5289653
Chembl Id: CHEMBL5289653
Max Phase: Preclinical
Molecular Formula: C26H36O5
Molecular Weight: 428.57
Associated Items:
Names and Identifiers
Canonical SMILES: C=C(C=O)[C@H]1CC=C2[C@H](OC(=O)/C(C)=C/C=C/CCCCC)CC[C@H](C(=O)O)[C@@]2(C)C1
Standard InChI: InChI=1S/C26H36O5/c1-5-6-7-8-9-10-11-18(2)25(30)31-23-15-14-22(24(28)29)26(4)16-20(19(3)17-27)12-13-21(23)26/h9-11,13,17,20,22-23H,3,5-8,12,14-16H2,1-2,4H3,(H,28,29)/b10-9+,18-11+/t20-,22+,23+,26-/m0/s1
Standard InChI Key: YYVPGTQBONDFHP-NEHVNXOXSA-N
Alternative Forms
Associated Targets(Human)
Huh-7 (12904 Activities)
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
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Staphylococcus epidermidis (22802 Activities)
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Escherichia coli (133304 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Human coronavirus 229E (235 Activities)
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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 |
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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: 428.57 | Molecular Weight (Monoisotopic): 428.2563 | AlogP: 5.57 | #Rotatable Bonds: 10 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.37 | CX Basic pKa: | CX LogP: 5.78 | CX LogD: 2.86 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.12 | Np Likeness Score: 2.75 |
References
| 1. Miral A, Ferron S, Rouaud I, Slyambayev D, Bousarghin L, Camuzet C, Belouzard S, Séron K, Le Pogam P, Tranchimand S, Tomasi S.. (2023) Eremoxylarins D-J, Antibacterial Eremophilane Sesquiterpenes Discovered from an Endolichenic Strain of Xylaria hypoxylon., 86 (4): [PMID:36892834] [10.1021/acs.jnatprod.2c00881] |
Source
Source(1):