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1-hydroxyboivinianin A ID: ALA3577363
Chembl Id: CHEMBL3577363
PubChem CID: 122177660
Max Phase: Preclinical
Molecular Formula: C12H14O3
Molecular Weight: 206.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc([C@@]2(C)CCC(=O)O2)c(O)c1
Standard InChI: InChI=1S/C12H14O3/c1-8-3-4-9(10(13)7-8)12(2)6-5-11(14)15-12/h3-4,7,13H,5-6H2,1-2H3/t12-/m1/s1
Standard InChI Key: HNFTTYIOFJPHQE-GFCCVEGCSA-N
Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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: 206.24Molecular Weight (Monoisotopic): 206.0943AlogP: 2.25#Rotatable Bonds: 1Polar Surface Area: 46.53Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.18CX Basic pKa: CX LogP: 2.42CX LogD: 2.42Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.72Np Likeness Score: 1.36
References 1. Li XD, Li XM, Xu GM, Zhang P, Wang BG.. (2015) Antimicrobial Phenolic Bisabolanes and Related Derivatives from Penicillium aculeatum SD-321, a Deep Sea Sediment-Derived Fungus., 78 (4): [PMID:25763602 ] [10.1021/acs.jnatprod.5b00004 ]
