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Anserinone B ID: ALA510286
Chembl Id: CHEMBL510286
Cas Number: 190895-96-6
PubChem CID: 177382
Max Phase: Preclinical
Molecular Formula: C11H14O4
Molecular Weight: 210.23
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COC1=CC(=O)C(C)=C(C[C@H](C)O)C1=O
Standard InChI: InChI=1S/C11H14O4/c1-6(12)4-8-7(2)9(13)5-10(15-3)11(8)14/h5-6,12H,4H2,1-3H3/t6-/m0/s1
Standard InChI Key: UDHYZSNFKHIRSC-LURJTMIESA-N
Associated Targets(Human) 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: 210.23Molecular Weight (Monoisotopic): 210.0892AlogP: 0.76#Rotatable Bonds: 3Polar Surface Area: 63.60Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 0.83CX LogD: 0.83Aromatic Rings: ┄Heavy Atoms: 15QED Weighted: 0.70Np Likeness Score: 2.24
References 1. Wang H, Gloer KB, Gloer JB, Scott JA, Malloch D.. (1997) Anserinones A and B: new antifungal and antibacterial benzoquinones from the coprophilous fungus Podospora anserina., 60 (6): [PMID:9214737 ] [10.1021/np970071k ] 2. Gautschi JT, Amagata T, Amagata A, Valeriote FA, Mooberry SL, Crews P.. (2004) Expanding the strategies in natural product studies of marine-derived fungi: a chemical investigation of penicillium obtained from deep water sediment., 67 (3): [PMID:15043411 ] [10.1021/np030388m ]