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euroabienol ID: ALA1223332
Chembl Id: CHEMBL1223332
Cas Number: 1252661-85-0
PubChem CID: 46933232
Max Phase: Preclinical
Molecular Formula: C25H34O8
Molecular Weight: 462.54
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: Euroabienol | EUROABIENOL|CHEMBL1223332|DTXSID40904215|1252661-85-0
Canonical SMILES: COC(=O)[C@]1(C)CC[C@H](OC(C)=O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@H]21
Standard InChI: InChI=1S/C25H34O8/c1-12(2)15-10-16-19(17(28)11-15)25(6)18(32-13(3)26)8-9-24(5,23(30)31-7)22(25)21(20(16)29)33-14(4)27/h10-12,18,20-22,28-29H,8-9H2,1-7H3/t18-,20-,21+,22-,24+,25+/m0/s1
Standard InChI Key: FEMTVABTBAWCEK-YTBAPPOLSA-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: 462.54Molecular Weight (Monoisotopic): 462.2254AlogP: 3.27#Rotatable Bonds: 4Polar Surface Area: 119.36Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.18CX Basic pKa: ┄CX LogP: 3.01CX LogD: 3.01Aromatic Rings: 1Heavy Atoms: 33QED Weighted: 0.52Np Likeness Score: 2.07
References 1. Radulović N, Denić M, Stojanović-Radić Z.. (2010) Antimicrobial phenolic abietane diterpene from Lycopus europaeus L. (Lamiaceae)., 20 (17): [PMID:20674349 ] [10.1016/j.bmcl.2010.07.063 ]