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ID: ALA1642214
Max Phase: Preclinical
Molecular Formula: C19H20O7
Molecular Weight: 360.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C(/C(=O)O)c2cc(OC)c(OC)c(OC)c2)cc1O
Standard InChI: InChI=1S/C19H20O7/c1-23-15-6-5-11(8-14(15)20)7-13(19(21)22)12-9-16(24-2)18(26-4)17(10-12)25-3/h5-10,20H,1-4H3,(H,21,22)/b13-7+
Standard InChI Key: SPEMMRXXRJFVIA-NTUHNPAUSA-N
Associated Targets(Human)
Aldo-keto-reductase family 1 member C3 1414 Activities
Aldo-keto reductase family 1 member C2 639 Activities
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Aldo-keto reductase family 1 member C1 475 Activities
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Associated Targets(non-human)
Paracentrotus lividus 1138 Activities
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Brontispa longissima 195 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: 360.36 | Molecular Weight (Monoisotopic): 360.1209 | AlogP: 3.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.45 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.19 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: -0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: 0.53 |
References
| 1. Semenov VV, Kiselyov AS, Titov IY, Sagamanova IK, Ikizalp NN, Chernysheva NB, Tsyganov DV, Konyushkin LD, Firgang SI, Semenov RV, Karmanova IB, Raihstat MM, Semenova MN.. (2010) Synthesis of antimitotic polyalkoxyphenyl derivatives of combretastatin using plant allylpolyalkoxybenzenes., 73 (11): [PMID:21049975] [10.1021/np1004278] |
| 2. Liu Y, Li X, Zhao C, Lu Y, Li W, Liu Z, Feng G, Yang L. (2013) Synthesis and insect antifeedant activity of stilbene derivatives against Brontispa longissima Larvae, 22 (5): [10.1007/s00044-012-0212-x] |
| 3. Gazvoda M, Beranič N, Turk S, Burja B, Kočevar M, Rižner TL, Gobec S, Polanc S.. (2013) 2,3-Diarylpropenoic acids as selective non-steroidal inhibitors of type-5 17β-hydroxysteroid dehydrogenase (AKR1C3)., 62 [PMID:23353746] [10.1016/j.ejmech.2012.12.045] |
Source
Source(1):