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4,12-seco-4,12-dihydroryanodin ID: ALA2273074
Chembl Id: CHEMBL2273074
PubChem CID: 76334323
Max Phase: Preclinical
Molecular Formula: C25H37NO9
Molecular Weight: 495.57
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@@]42O)[C@@H](O)[C@]13C
Standard InChI: InChI=1S/C25H37NO9/c1-12(2)24(33)17(34-18(29)14-7-6-10-26-14)16(28)20(4)11-23(32)21(24,5)19(30)25(35-23)15(27)13(3)8-9-22(20,25)31/h6-7,10,12-13,15-17,19,26-28,30-33H,8-9,11H2,1-5H3/t13-,15+,16+,17-,19-,20+,21-,22-,23-,24+,25-/m0/s1
Standard InChI Key: GNYCXTYUXOEDDT-OTINFUGDSA-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: 495.57Molecular Weight (Monoisotopic): 495.2468AlogP: 0.06#Rotatable Bonds: 3Polar Surface Area: 172.70Molecular Species: NEUTRALHBA: 9HBD: 7#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 7#RO5 Violations (Lipinski): 1CX Acidic pKa: 11.40CX Basic pKa: ┄CX LogP: 0.43CX LogD: 0.43Aromatic Rings: 1Heavy Atoms: 35QED Weighted: 0.29Np Likeness Score: 1.72
References 1. Jefferies PR, Lehmberg E, Lam WW, Casida JE.. (1993) Bioactive ryanoids from nucleophilic additions to 4,12-seco-4,12-dioxoryanodine., 36 (9): [PMID:8387597 ] [10.1021/jm00061a003 ]