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ID: ALA233062
Max Phase: Preclinical
Molecular Formula: C19H22O6
Molecular Weight: 346.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2
Standard InChI: InChI=1S/C19H22O6/c1-21-12-8-16(23-3)13-10-14(20)19(25-17(13)9-12)11-5-6-15(22-2)18(7-11)24-4/h5-9,14,19-20H,10H2,1-4H3
Standard InChI Key: GKPNPQODFXMCGO-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
Associated Targets(non-human)
Human betaherpesvirus 5 5122 Activities
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Penicillium sp. 198 Activities
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Aspergillus niger 16508 Activities
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Fusarium oxysporum 3998 Activities
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Trichoderma viride 1263 Activities
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Trichoderma reesei 106 Activities
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Pseudomonas fluorescens 1630 Activities
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Xanthomonas campestris 200 Activities
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Erwinia amylovora 182 Activities
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Pectobacterium carotovorum 295 Activities
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Centaurea maculosa 22 Activities
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Ocimum basilicum 2 Activities
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Gaillardia aristata 2 Activities
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Solanum lycopersicum 493 Activities
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Arabidopsis thaliana 307 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: 346.38 | Molecular Weight (Monoisotopic): 346.1416 | AlogP: 2.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.90 | Np Likeness Score: 1.33 |
References
| 1. Hayashi K, Minoda K, Nagaoka Y, Hayashi T, Uesato S.. (2007) Antiviral activity of berberine and related compounds against human cytomegalovirus., 17 (6): [PMID:17239594] [10.1016/j.bmcl.2006.12.085] |
| 2. Veluri R, Weir TL, Bais HP, Stermitz FR, Vivanco JM.. (2004) Phytotoxic and antimicrobial activities of catechin derivatives., 52 (5): [PMID:14995101] [10.1021/jf040453d] |
Source
Source(1):