| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4210445
Max Phase: Preclinical
Molecular Formula: C18H20O5
Molecular Weight: 316.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C/C=C/CC/C=C\C(=O)Cc2cc(O)cc(O)c2C(=O)O1
Standard InChI: InChI=1S/C18H20O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5-6,8,10-12,20-21H,2,4,7,9H2,1H3/b5-3+,8-6-/t12-/m1/s1
Standard InChI Key: AGKSYPMAQRUJJY-QIMNMPAXSA-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: 316.35 | Molecular Weight (Monoisotopic): 316.1311 | AlogP: 3.05 | #Rotatable Bonds: 0 |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.26 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: 2.30 |
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):