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Tuaimenal A
ID: ALA5270623
Chembl Id: CHEMBL5270623
Max Phase: Preclinical
Molecular Formula: C23H30O4
Molecular Weight: 370.49
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)=CCC/C(C)=C/CCC1(C)C=Cc2c(C=O)c(O)c(C)c(O)c2O1
Standard InChI: InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(14-24)20(25)17(4)21(26)22(18)27-23/h8,10-11,13-14,25-26H,6-7,9,12H2,1-5H3/b16-10+
Standard InChI Key: VGXXHFHDMQRQIR-MHWRWJLKSA-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: 370.49 | Molecular Weight (Monoisotopic): 370.2144 | AlogP: 5.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.22 | CX Basic pKa: | CX LogP: 6.54 | CX LogD: 6.48 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: 3.02 |
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):