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Khookerianic acid B ID: ALA4589356
Chembl Id: CHEMBL4589356
PubChem CID: 155568001
Max Phase: Preclinical
Molecular Formula: C18H26O3
Molecular Weight: 290.40
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCC/C=C\CCCCCc1cccc(O)c1C(=O)O
Standard InChI: InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(19)17(15)18(20)21/h5-6,11,13-14,19H,2-4,7-10,12H2,1H3,(H,20,21)/b6-5-
Standard InChI Key: LHXUWPZWLQCBNI-WAYWQWQTSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 290.40Molecular Weight (Monoisotopic): 290.1882AlogP: 4.94#Rotatable Bonds: 10Polar Surface Area: 57.53Molecular Species: ACIDHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.64CX Basic pKa: ┄CX LogP: 6.57CX LogD: 3.07Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.47Np Likeness Score: 1.17
References 1. Gény C, Rivière G, Bignon J, Birlirakis N, Guittet E, Awang K, Litaudon M, Roussi F, Dumontet V.. (2016) Anacardic Acids from Knema hookeriana as Modulators of Bcl-xL/Bak and Mcl-1/Bid Interactions., 79 (4): [PMID:27008174 ] [10.1021/acs.jnatprod.5b00915 ]