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ID: ALA482050
Max Phase: Preclinical
Molecular Formula: C16H18O5
Molecular Weight: 290.32
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): alpha,beta-dehydrocurvularin
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
Standard InChI: InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+
Standard InChI Key: AVIRMQMUBGNCKS-GQCTYLIASA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Microtubule-associated protein tau 95507 Activities
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Niemann-Pick C1 protein 18985 Activities
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Serine-protein kinase ATM 4198 Activities
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Neuropeptide S receptor 15785 Activities
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Microphthalmia-associated transcription factor 3197 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone acetyltransferase GCN5 14285 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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DNA polymerase kappa 8653 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Gossypium hirsutum 233 Activities
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Cucumis sativus 803 Activities
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Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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T-complex protein 1 subunit beta 5007 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: 290.32 | Molecular Weight (Monoisotopic): 290.1154 | AlogP: 2.49 | #Rotatable Bonds: 0 |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.89 | CX Basic pKa: | CX LogP: 3.33 | CX LogD: 3.21 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: 2.35 |
References
| 1. Robeson DJ, Strobel GA, Strange RN. (1985) The Identification of a Major Phytotoxic Component from Alternaria macrospora as -Dehydrocurvularin, 48 (1): [10.1021/np50037a028] |
| 2. PubChem BioAssay data set, |
Source
Source(2):