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ID: ALA3331100
Max Phase: Preclinical
Molecular Formula: C21H30O4
Molecular Weight: 346.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)C(=O)c1c(O)cc(O)c(C/C=C(\C)CCC=C(C)C)c1O
Standard InChI: InChI=1S/C21H30O4/c1-6-15(5)20(24)19-18(23)12-17(22)16(21(19)25)11-10-14(4)9-7-8-13(2)3/h8,10,12,15,22-23,25H,6-7,9,11H2,1-5H3/b14-10+
Standard InChI Key: YMYBAWFGDGMZLY-GXDHUFHOSA-N
Associated Targets(Human)
MT4 (17854 Activities)
PC-3 (62116 Activities)
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HT-29 (80576 Activities)
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LTB4R Tchem Leukotriene B4 receptor 1 (1083 Activities)
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A2780 (11979 Activities)
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Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 Activities)
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Escherichia coli (133304 Activities)
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Staphylococcus aureus (210822 Activities)
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Enterococcus faecalis (29875 Activities)
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Caenorhabditis elegans (1055 Activities)
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PTGS1 Cyclooxygenase-1 (5266 Activities)
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Plasmodium falciparum (966862 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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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Properties
| Molecular Weight: 346.47 | Molecular Weight (Monoisotopic): 346.2144 | AlogP: 5.27 | #Rotatable Bonds: 8 |
| 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: 7.78 | CX Basic pKa: | CX LogP: 7.00 | CX LogD: 6.85 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: 2.34 |
References
| 1. Sun Q, Schmidt S, Tremmel M, Heilmann J, König B.. (2014) Synthesis of natural-like acylphloroglucinols with anti-proliferative, anti-oxidative and tube-formation inhibitory activity., 85 [PMID:25128665] [10.1016/j.ejmech.2014.08.017] |
| 2. Fobofou SA, Franke K, Sanna G, Porzel A, Bullita E, La Colla P, Wessjohann LA.. (2015) Isolation and anticancer, anthelminthic, and antiviral (HIV) activity of acylphloroglucinols, and regioselective synthesis of empetrifranzinans from Hypericum roeperianum., 23 (19): [PMID:26358281] [10.1016/j.bmc.2015.08.028] |
| 3. Kishore N, Kumar P, Shanker K, Verma AK.. (2019) Human disorders associated with inflammation and the evolving role of natural products to overcome., 179 [PMID:31255927] [10.1016/j.ejmech.2019.06.034] |
| 4. Fuentes RG, Pearce KC, Du Y, Rakotondrafara A, Valenciano AL, Cassera MB, Rasamison VE, Crawford TD, Kingston DGI.. (2019) Phloroglucinols from the Roots of Garcinia dauphinensis and Their Antiproliferative and Antiplasmodial Activities., 82 (3): [PMID:30354100] [10.1021/acs.jnatprod.8b00379] |
Source
Source(1):