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ID: ALA3605258
Max Phase: Preclinical
Molecular Formula: C12H20O4
Molecular Weight: 228.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)CCCCC[C@H](O)[C@@H]1C=CC(=O)O1
Standard InChI: InChI=1S/C12H20O4/c1-9(13)5-3-2-4-6-10(14)11-7-8-12(15)16-11/h7-11,13-14H,2-6H2,1H3/t9-,10+,11+/m1/s1
Standard InChI Key: XQIRBHFARGUNIX-VWYCJHECSA-N
Associated Targets(Human)
SMMC-7721 5516 Activities
HeLa 62764 Activities
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A549 127892 Activities
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Associated Targets(non-human)
Amphibalanus amphitrite 109 Activities
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Micrococcus luteus 7463 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: 228.29 | Molecular Weight (Monoisotopic): 228.1362 | AlogP: 1.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.26 | CX Basic pKa: | CX LogP: 1.60 | CX LogD: 1.60 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.51 | Np Likeness Score: 2.41 |
References
| 1. Zhu M, Gao H, Wu C, Zhu T, Che Q, Gu Q, Guo P, Li D.. (2015) Lipid-lowering polyketides from a soft coral-derived fungus Cladosporium sp. TZP29., 25 (17): [PMID:26169125] [10.1016/j.bmcl.2015.06.072] |
Source
Source(1):