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(+/-)-Pleurotin ID: ALA4170309
Chembl Id: CHEMBL4170309
PubChem CID: 10247550
Max Phase: Preclinical
Molecular Formula: C21H22O5
Molecular Weight: 354.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@@H]1CO[C@@H]2C3=C(C(=O)C=CC3=O)[C@H]3OC(=O)[C@@H]4CC[C@H]5[C@@H]1CC[C@@]25[C@@H]34
Standard InChI: InChI=1S/C21H22O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h4-5,9-12,17-19H,2-3,6-8H2,1H3/t9-,10-,11-,12+,17-,18-,19-,21-/m1/s1
Standard InChI Key: QCPDBEXGCHOIDE-FJKCABEUSA-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: 354.40Molecular Weight (Monoisotopic): 354.1467AlogP: 2.00#Rotatable Bonds: ┄Polar Surface Area: 69.67Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.29CX LogD: 2.29Aromatic Rings: ┄Heavy Atoms: 26QED Weighted: 0.49Np Likeness Score: 2.37
References 1. Sandargo B, Thongbai B, Stadler M, Surup F.. (2018) Cysteine-Derived Pleurotin Congeners from the Nematode-Trapping Basidiomycete Hohenbuehelia grisea., 81 (2): [PMID:29356520 ] [10.1021/acs.jnatprod.7b00713 ]
