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7-deoxy-7,14-didehydrosydonic acid ID: ALA3577366
Chembl Id: CHEMBL3577366
PubChem CID: 122177662
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C=C(CCCC(C)C)c1ccc(C(=O)O)cc1O
Standard InChI: InChI=1S/C15H20O3/c1-10(2)5-4-6-11(3)13-8-7-12(15(17)18)9-14(13)16/h7-10,16H,3-6H2,1-2H3,(H,17,18)
Standard InChI Key: ADTCKTBSGPXMDB-UHFFFAOYSA-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: 248.32Molecular Weight (Monoisotopic): 248.1412AlogP: 3.93#Rotatable Bonds: 6Polar Surface Area: 57.53Molecular Species: ACIDHBA: 2HBD: 2#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.94CX Basic pKa: CX LogP: 4.43CX LogD: 1.23Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.80Np Likeness Score: 0.90
References 1. Li XD, Li XM, Xu GM, Zhang P, Wang BG.. (2015) Antimicrobial Phenolic Bisabolanes and Related Derivatives from Penicillium aculeatum SD-321, a Deep Sea Sediment-Derived Fungus., 78 (4): [PMID:25763602 ] [10.1021/acs.jnatprod.5b00004 ]
