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ID: ALA516873
Max Phase: Preclinical
Molecular Formula: C19H24O7
Molecular Weight: 364.39
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 1Beta,2Alpha-Epoxytagitinin C
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)[C@@H]3O[C@H]3[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12
Standard InChI: InChI=1S/C19H24O7/c1-8(2)17(21)25-12-7-19(5,23)16-15(26-16)14(20)9(3)6-11-13(12)10(4)18(22)24-11/h6,8,11-13,15-16,23H,4,7H2,1-3,5H3/b9-6-/t11-,12-,13+,15+,16-,19-/m1/s1
Standard InChI Key: RRILSSWTIAVLMG-OZUMSVRBSA-N
Associated Targets(Human)
Col2 437 Activities
HL-60 67320 Activities
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Dihydroorotate dehydrogenase 2737 Activities
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Associated Targets(non-human)
Dihydroorotate dehydrogenase (fumarate) 195 Activities
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Leishmania braziliensis 1091 Activities
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Molecule Features
| Natural Product: Yes | 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: 364.39 | Molecular Weight (Monoisotopic): 364.1522 | AlogP: 1.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: 2.92 |
References
| 1. Gu JQ, Gills JJ, Park EJ, Mata-Greenwood E, Hawthorne ME, Axelrod F, Chavez PI, Fong HH, Mehta RG, Pezzuto JM, Kinghorn AD.. (2002) Sesquiterpenoids from Tithonia diversifolia with potential cancer chemopreventive activity., 65 (4): [PMID:11975495] [10.1021/np010545m] |
| 2. Chibli LA, Schmidt TJ, Nonato MC, Calil FA, Da Costa FB.. (2018) Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase., 157 [PMID:30145372] [10.1016/j.ejmech.2018.08.033] |
Source
Source(1):