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Penixylarin B ID: ALA4456485
Chembl Id: CHEMBL4456485
PubChem CID: 145721054
Max Phase: Preclinical
Molecular Formula: C33H50O9S
Molecular Weight: 622.82
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCC[C@@H](CCCCCCCCCCCc1cc(O)cc(O)c1Cc1c(O)c(C)cc(C(C)=O)c1O)OS(=O)(=O)O
Standard InChI: InChI=1S/C33H50O9S/c1-4-5-13-17-27(42-43(39,40)41)18-15-12-10-8-6-7-9-11-14-16-25-20-26(35)21-31(36)29(25)22-30-32(37)23(2)19-28(24(3)34)33(30)38/h19-21,27,35-38H,4-18,22H2,1-3H3,(H,39,40,41)/t27-/m0/s1
Standard InChI Key: JFJNMPULPPURRE-MHZLTWQESA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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: 622.82Molecular Weight (Monoisotopic): 622.3176AlogP: 7.82#Rotatable Bonds: 21Polar Surface Area: 161.59Molecular Species: ACIDHBA: 8HBD: 5#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski): 2CX Acidic pKa: -1.10CX Basic pKa: ┄CX LogP: 9.87CX LogD: 6.55Aromatic Rings: 2Heavy Atoms: 43QED Weighted: 0.05Np Likeness Score: 1.09
References 1. Yu G, Sun Z, Peng J, Zhu M, Che Q, Zhang G, Zhu T, Gu Q, Li D.. (2019) Secondary Metabolites Produced by Combined Culture of Penicillium crustosum and a Xylaria sp., 82 (7): [PMID:31265288 ] [10.1021/acs.jnatprod.9b00345 ]