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(2S)-hexylitaconic acid ID: ALA3359156
Chembl Id: CHEMBL3359156
PubChem CID: 25837749
Max Phase: Preclinical
Molecular Formula: C11H18O4
Molecular Weight: 214.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C=C(C(=O)O)[C@H](CCCCCC)C(=O)O
Standard InChI: InChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h9H,2-7H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1
Standard InChI Key: HKMDCNSGDQBQLI-VIFPVBQESA-N
Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 214.26Molecular Weight (Monoisotopic): 214.1205AlogP: 2.30#Rotatable Bonds: 8Polar Surface Area: 74.60Molecular Species: ACIDHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.19CX Basic pKa: ┄CX LogP: 2.82CX LogD: -2.68Aromatic Rings: ┄Heavy Atoms: 15QED Weighted: 0.48Np Likeness Score: 1.35
References 1. Li G, Kusari S, Lamshöft M, Schüffler A, Laatsch H, Spiteller M.. (2014) Antibacterial secondary metabolites from an endophytic fungus, Eupenicillium sp. LG41., 77 (11): [PMID:25356913 ] [10.1021/np500111w ]