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Microporenic Acid A ID: ALA4289095
Chembl Id: CHEMBL4289095
PubChem CID: 139589917
Max Phase: Preclinical
Molecular Formula: C26H40O7
Molecular Weight: 464.60
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O
Standard InChI: InChI=1S/C26H40O7/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-33-24(26(31)32)22(25(29)30)17-23(27)28/h9,11,13,15,22,24H,6-8,10,12,14,16-17H2,1-5H3,(H,27,28)(H,29,30)(H,31,32)/b19-11+,20-13+,21-15+/t22-,24+/m0/s1
Standard InChI Key: ARIRKWOGKXMXSQ-RNEKESDJSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: 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: 464.60Molecular Weight (Monoisotopic): 464.2774AlogP: 5.78#Rotatable Bonds: 17Polar Surface Area: 121.13Molecular Species: ACIDHBA: 4HBD: 3#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.49CX Basic pKa: ┄CX LogP: 5.54CX LogD: -2.79Aromatic Rings: ┄Heavy Atoms: 33QED Weighted: 0.23Np Likeness Score: 1.32
References 1. Chepkirui C, Yuyama KT, Wanga LA, Decock C, Matasyoh JC, Abraham WR, Stadler M.. (2018) Microporenic Acids A-G, Biofilm Inhibitors, and Antimicrobial Agents from the Basidiomycete Microporus Species., 81 (4): [PMID:29489350 ] [10.1021/acs.jnatprod.7b00764 ]