| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4637614
Max Phase: Preclinical
Molecular Formula: C18H20O6
Molecular Weight: 332.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C/C=C/C(=O)CCCC(=O)Cc2cc(O)cc(O)c2C(=O)O1
Standard InChI: InChI=1S/C18H20O6/c1-11-4-2-5-13(19)6-3-7-14(20)8-12-9-15(21)10-16(22)17(12)18(23)24-11/h2,5,9-11,21-22H,3-4,6-8H2,1H3/b5-2+/t11-/m1/s1
Standard InChI Key: IMKPMBIEDVFFMM-XGQHYKRYSA-N
Associated Targets(Human)
A549 127892 Activities
769-P 491 Activities
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HCT-116 91556 Activities
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Associated Targets(non-human)
B-cell line 200 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 2.45 | #Rotatable Bonds: 0 |
| Polar Surface Area: 100.90 | 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: 3.47 | CX LogD: 3.44 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: 2.15 |
References
| 1. Zhou J, Gao Y, Chang JL, Yu HY, Chen J, Zhou M, Meng XG, Ruan HL.. (2020) Resorcylic Acid Lactones from an Ilyonectria sp., 83 (5): [PMID:32323537] [10.1021/acs.jnatprod.9b01167] |
Source
Source(1):