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2-epi-herbarumin II ID: ALA2229359
Chembl Id: CHEMBL2229359
PubChem CID: 76329555
Max Phase: Preclinical
Molecular Formula: C12H20O5
Molecular Weight: 244.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCC[C@H]1OC(=O)[C@@H](O)CC/C=C/[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H20O5/c1-2-5-10-11(15)8(13)6-3-4-7-9(14)12(16)17-10/h3,6,8-11,13-15H,2,4-5,7H2,1H3/b6-3+/t8-,9-,10+,11-/m0/s1
Standard InChI Key: KQJGPGHQDDZVHJ-JMRRKZTASA-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: 244.29Molecular Weight (Monoisotopic): 244.1311AlogP: 0.13#Rotatable Bonds: 2Polar Surface Area: 86.99Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 12.54CX Basic pKa: CX LogP: 0.53CX LogD: 0.53Aromatic Rings: 0Heavy Atoms: 17QED Weighted: 0.47Np Likeness Score: 2.45
References 1. Cimmino A, Andolfi A, Fondevilla S, Abouzeid MA, Rubiales D, Evidente A.. (2012) Pinolide, a new nonenolide produced by Didymella pinodes , the causal agent of ascochyta blight on Pisum sativum., 60 (21): [PMID:22568524 ] [10.1021/jf300824d ]
