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ID: ALA7054
Max Phase: Preclinical
Molecular Formula: C20H18O6
Molecular Weight: 354.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@](O)(CO)c1cc2c3c(ccc2o1)[C@@H]1COc2cc(O)ccc2[C@@H]1O3
Standard InChI: InChI=1S/C20H18O6/c1-20(23,9-21)17-7-13-15(25-17)5-4-11-14-8-24-16-6-10(22)2-3-12(16)19(14)26-18(11)13/h2-7,14,19,21-23H,8-9H2,1H3/t14-,19-,20-/m0/s1
Standard InChI Key: JDKOSPKTKADBCU-GKCIPKSASA-N
Associated Targets(non-human)
Gusb Beta-glucuronidase (17 Activities)
Lyz1 Lysozyme C (11 Activities)
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Rattus norvegicus (775804 Activities)
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Mus musculus (284745 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: 354.36 | Molecular Weight (Monoisotopic): 354.1103 | AlogP: 2.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.42 | CX Basic pKa: | CX LogP: 1.63 | CX LogD: 1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 2.12 |
References
| 1. Ko HH, Weng JR, Tsao LT, Yen MH, Wang JP, Lin CN.. (2004) Anti-inflammatory flavonoids and pterocarpanoid from Crotalaria pallida and C. assamica., 14 (4): [PMID:15013012] [10.1016/j.bmcl.2003.11.074] |
Source
Source(1):