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Tuaimenal H
ID: ALA5272417
Chembl Id: CHEMBL5272417
Max Phase: Preclinical
Molecular Formula: C23H32O4
Molecular Weight: 372.51
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c(O)c(C)c(O)c1C=O
Standard InChI: InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(14-24)21(25)18(5)22(26)23(19)27/h8,10,12,14,25-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
Standard InChI Key: SVFVIYXLXMCUHA-JTCWOHKRSA-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: 372.51 | Molecular Weight (Monoisotopic): 372.2301 | AlogP: 5.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.91 | CX Basic pKa: | CX LogP: 6.99 | CX LogD: 6.87 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.22 | Np Likeness Score: 1.91 |
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):