| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4203203
Max Phase: Preclinical
Molecular Formula: C18H20O6
Molecular Weight: 332.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@H]2C=CC[C@H](CC(=O)Cc3cc(O)cc(O)c3C(=O)O1)O2
Standard InChI: InChI=1S/C18H20O6/c1-10-5-14-3-2-4-15(24-14)8-12(19)6-11-7-13(20)9-16(21)17(11)18(22)23-10/h2-3,7,9-10,14-15,20-21H,4-6,8H2,1H3/t10-,14-,15-/m1/s1
Standard InChI Key: YPFCFISQQPPOOK-VCTAVGKDSA-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: 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: 332.35 | Molecular Weight (Monoisotopic): 332.1260 | AlogP: 2.26 | #Rotatable Bonds: 0 |
| 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: 2.92 | CX LogD: 2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: 2.50 |
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):