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ID: ALA560169
Max Phase: Preclinical
Molecular Formula: C20H24O7
Molecular Weight: 376.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@H](O)[C@@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O
Standard InChI: InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1
Standard InChI Key: FYEZJIXULOZDRT-WGLWSTOQSA-N
Associated Targets(non-human)
PC-12 7051 Activities
RAW264.7 28094 Activities
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Allium cepa 293 Activities
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Solanum lycopersicum 493 Activities
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Lactuca sativa 1092 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: 376.41 | Molecular Weight (Monoisotopic): 376.1522 | AlogP: 1.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 108.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: 1.34 |
References
| 1. Mei RQ, Wang YH, Du GH, Liu GM, Zhang L, Cheng YX.. (2009) Antioxidant Lignans from the Fruits of Broussonetia papyrifera., 72 (4): [PMID:19296617] [10.1021/np800488p] |
| 2. Jeong EJ, Cho JH, Sung SH, Kim SY, Kim YC.. (2011) Inhibition of nitric oxide production in lipopolysaccharide-stimulated RAW264.7 macrophage cells by lignans isolated from Euonymus alatus leaves and twigs., 21 (8): [PMID:21435874] [10.1016/j.bmcl.2011.02.102] |
| 3. Cutillo F, D'Abrosca B, DellaGreca M, Fiorentino A, Zarrelli A.. (2003) Lignans and neolignans from Brassica fruticulosa: effects on seed germination and plant growth., 51 (21): [PMID:14518939] [10.1021/jf034644c] |
Source
Source(1):