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(S)-3-Ethyl-6,7-dihydroxyphthalide ID: ALA4160948
Chembl Id: CHEMBL4160948
PubChem CID: 139590022
Max Phase: Preclinical
Molecular Formula: C10H10O4
Molecular Weight: 194.19
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC[C@@H]1OC(=O)c2c1ccc(O)c2O
Standard InChI: InChI=1S/C10H10O4/c1-2-7-5-3-4-6(11)9(12)8(5)10(13)14-7/h3-4,7,11-12H,2H2,1H3/t7-/m0/s1
Standard InChI Key: DMJVRDSZDKSVDH-ZETCQYMHSA-N
Associated Targets(Human) 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: 194.19Molecular Weight (Monoisotopic): 194.0579AlogP: 1.72#Rotatable Bonds: 1Polar Surface Area: 66.76Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.77CX Basic pKa: CX LogP: 2.51CX LogD: 2.49Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.53Np Likeness Score: 1.79
References 1. Fang W, Wang J, Wang J, Shi L, Li K, Lin X, Min Y, Yang B, Tang L, Liu Y, Zhou X.. (2018) Cytotoxic and Antibacterial Eremophilane Sesquiterpenes from the Marine-Derived Fungus Cochliobolus lunatus SCSIO41401., 81 (6): [PMID:29786436 ] [10.1021/acs.jnatprod.8b00015 ]
