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ID: ALA5316205
Max Phase: Preclinical
Molecular Formula: C21H22O5
Molecular Weight: 354.40
Associated Items:
Representations
Canonical SMILES: COc1c2c(cc(O)c1CC=C(C)C)OCC(c1ccc(O)cc1O)=C2
Standard InChI: InChI=1S/C21H22O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7-10,22-24H,6,11H2,1-3H3
Standard InChI Key: UACNRZUVCUEUPY-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
TYR Tclin Tyrosinase (717 Activities)
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Associated Targets(non-human)
RAW264.7 (28094 Activities)
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Influenza A virus (11224 Activities)
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 354.40 | Molecular Weight (Monoisotopic): 354.1467 | AlogP: 4.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.52 | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.32 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: 2.20 |
References
| 1. Ji S, Li Z, Song W, Wang Y, Liang W, Li K, Tang S, Wang Q, Qiao X, Zhou D, Yu S, Ye M.. (2016) Bioactive Constituents of Glycyrrhiza uralensis (Licorice): Discovery of the Effective Components of a Traditional Herbal Medicine., 79 (2): [PMID:26841168] [10.1021/acs.jnatprod.5b00877] |
Source
Source(1):