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rezishanone D ID: ALA464575
Chembl Id: CHEMBL464575
PubChem CID: 44584012
Max Phase: Preclinical
Molecular Formula: C18H26O5
Molecular Weight: 322.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: Rezishanone D | CHEMBL464575
Canonical SMILES: C/C=C/CC/C(O)=C1\C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@H]2OCC
Standard InChI: InChI=1S/C18H26O5/c1-5-7-8-9-12(19)14-11-10-13(23-6-2)17(3,15(14)20)16(21)18(11,4)22/h5,7,11,13,19,22H,6,8-10H2,1-4H3/b7-5+,14-12+/t11-,13-,17+,18-/m0/s1
Standard InChI Key: YVLSHRWZRCIYQN-JNULFILWSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: 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: 322.40Molecular Weight (Monoisotopic): 322.1780AlogP: 2.49#Rotatable Bonds: 5Polar Surface Area: 83.83Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.36CX Basic pKa: CX LogP: 2.58CX LogD: 2.57Aromatic Rings: 0Heavy Atoms: 23QED Weighted: 0.35Np Likeness Score: 2.51
References 1. Maskey RP, Grün-Wollny I, Laatsch H.. (2005) Sorbicillin analogues and related dimeric compounds from Penicillium notatum., 68 (6): [PMID:15974609 ] [10.1021/np040137t ]