| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4214851
Max Phase: Preclinical
Molecular Formula: C19H24O6
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1CC/C=C/C[C@@H](C)OC(=O)c2c(O)cc(O)cc2CC(=O)C1
Standard InChI: InChI=1S/C19H24O6/c1-12-6-4-3-5-7-16(24-2)10-14(20)8-13-9-15(21)11-17(22)18(13)19(23)25-12/h3-4,9,11-12,16,21-22H,5-8,10H2,1-2H3/b4-3+/t12-,16-/m1/s1
Standard InChI Key: JJIOMTUAXLXSBA-KWTXBODISA-N
Associated Targets(Human)
HeLa 62764 Activities
A549 127892 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Fusarium verticillioides 912 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Phytophthora litchii 18 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: 348.40 | Molecular Weight (Monoisotopic): 348.1573 | AlogP: 2.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.67 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: 2.03 |
References
| 1. Xu L, Wu P, Xue J, Molnar I, Wei X.. (2017) Antifungal and Cytotoxic β-Resorcylic Acid Lactones from a Paecilomyces Species., 80 (8): [PMID:28749671] [10.1021/acs.jnatprod.7b00066] |
Source
Source(1):