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ID: ALA3358860
Max Phase: Preclinical
Molecular Formula: C20H22O7
Molecular Weight: 374.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@H]2O[C@H](O)C3C2CO[C@@H]3c2ccc(O)c(OC)c2)ccc1O
Standard InChI: InChI=1S/C20H22O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-23H,9H2,1-2H3/t12?,17?,18-,19-,20+/m1/s1
Standard InChI Key: REZVXIYYURPOSL-XWVBKNAHSA-N
Associated Targets(Human)
c-Jun N-terminal kinase, JNK 688 Activities
MAP kinase p38 1586 Activities
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NF-kappaB inhibitor alpha 187 Activities
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Associated Targets(non-human)
BV-2 3710 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: 374.39 | Molecular Weight (Monoisotopic): 374.1366 | AlogP: 2.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.61 | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: 1.67 |
References
| 1. Cho N, Yang H, Kim JW, Kim YC, Sung SH.. (2014) Chemical constituents isolated from Disporum viridescens leaves and their inhibitory effect on nitric oxide production in BV2 microglial cells., 24 (24): [PMID:25467159] [10.1016/j.bmcl.2014.10.068] |
Source
Source(1):