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Hyapyrroline B ID: ALA3289437
Chembl Id: CHEMBL3289437
PubChem CID: 90681741
Max Phase: Preclinical
Molecular Formula: C35H52NO6+
Molecular Weight: 582.80
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC1=C(CC(O)CC(O)/C=C\C=C\C(C)=C\C=C\C(C)C(O)C(C)CCc2ccccc2)[N+](C)(CCO)C(C)(O)C1=O
Standard InChI: InChI=1S/C35H52NO6/c1-25(14-12-15-26(2)33(40)27(3)19-20-29-16-8-7-9-17-29)13-10-11-18-30(38)23-31(39)24-32-28(4)34(41)35(5,42)36(32,6)21-22-37/h7-18,26-27,30-31,33,37-40,42H,19-24H2,1-6H3/q+1/b13-10+,15-12+,18-11-,25-14+
Standard InChI Key: GDLRFVXNBXDBFG-KGTPWNFGSA-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: 582.80Molecular Weight (Monoisotopic): 582.3789AlogP: 4.37#Rotatable Bonds: 16Polar Surface Area: 118.22Molecular Species: NEUTRALHBA: 6HBD: 5#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): 1CX Acidic pKa: 10.38CX Basic pKa: ┄CX LogP: 0.10CX LogD: 0.11Aromatic Rings: 1Heavy Atoms: 42QED Weighted: 0.15Np Likeness Score: 2.02
References 1. Okanya PW, Mohr KI, Gerth K, Kessler W, Jansen R, Stadler M, Müller R.. (2014) Hyafurones, hyapyrrolines, and hyapyrones: polyketides from Hyalangium minutum., 77 (6): [PMID:24848583 ] [10.1021/np500145f ]