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Tuaimenal G
ID: ALA5289866
Chembl Id: CHEMBL5289866
Max Phase: Preclinical
Molecular Formula: C25H36O5
Molecular Weight: 416.56
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc(C)c(O)c2c1C=CC(C)(CC/C=C(\C)CCCC(C)(C)OC(C)=O)O2
Standard InChI: InChI=1S/C25H36O5/c1-17(10-8-13-24(4,5)29-19(3)26)11-9-14-25(6)15-12-20-21(28-7)16-18(2)22(27)23(20)30-25/h11-12,15-16,27H,8-10,13-14H2,1-7H3/b17-11+
Standard InChI Key: WXRPBSCRDVCXFI-GZTJUZNOSA-N
Alternative Forms
Associated Targets(Human)
Ca-Ski (420 Activities)
C-33-A (287 Activities)
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Associated Targets(non-human)
Candida (1648 Activities)
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Enterococcus faecium (13803 Activities)
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Staphylococcus aureus (210822 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Acinetobacter baumannii (41033 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Enterobacter sp. (336 Activities)
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Mycobacterium tuberculosis (203094 Activities)
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Human orthopneumovirus (392 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: 416.56 | Molecular Weight (Monoisotopic): 416.2563 | AlogP: 6.11 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.70 | CX Basic pKa: | CX LogP: 5.70 | CX LogD: 5.70 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: 2.77 |
References
| 1. Welsch JT, Smalley TB, Matlack JK, Avalon NE, Binning JM, Johnson MP, Allcock AL, Baker BJ.. (2023) Tuaimenals B-H, Merosesquiterpenes from the Irish Deep-Sea Soft Coral Duva florida with Bioactivity against Cervical Cancer Cell Lines., 86 (1.0): [PMID:36580354] [10.1021/acs.jnatprod.2c00898] |
Source
Source(1):