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Nodulisporin A ID: ALA5220260
Chembl Id: CHEMBL5220260
PubChem CID: 16080323
Max Phase: Preclinical
Molecular Formula: C22H18O4
Molecular Weight: 346.38
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc2ccc(-c3ccc(O)c4c(OC)cccc34)c(O)c12
Standard InChI: InChI=1S/C22H18O4/c1-25-18-7-3-5-13-9-10-16(22(24)20(13)18)14-11-12-17(23)21-15(14)6-4-8-19(21)26-2/h3-12,23-24H,1-2H3
Standard InChI Key: ZEAFEAWABQVDLG-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 346.38Molecular Weight (Monoisotopic): 346.1205AlogP: 5.09#Rotatable Bonds: 3Polar Surface Area: 58.92Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 8.64CX Basic pKa: ┄CX LogP: 4.68CX LogD: 4.65Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.54Np Likeness Score: 0.87
References 1. Kim J, Ko H, Hur JS, An S, Lee JW, Deyrup ST, Noh M, Shim SH.. (2022) Discovery of Pan-peroxisome Proliferator-Activated Receptor Modulators from an Endolichenic Fungus, Daldinia childiae ., 85 (12.0): [PMID:36475432 ] [10.1021/acs.jnatprod.2c00791 ]
