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(S)-3-Ethyl-6-hydroxyphthalide ID: ALA4163855
Chembl Id: CHEMBL4163855
PubChem CID: 38360884
Max Phase: Preclinical
Molecular Formula: C10H10O3
Molecular Weight: 178.19
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC[C@@H]1OC(=O)c2cc(O)ccc21
Standard InChI: InChI=1S/C10H10O3/c1-2-9-7-4-3-6(11)5-8(7)10(12)13-9/h3-5,9,11H,2H2,1H3/t9-/m0/s1
Standard InChI Key: AIHVXKPMAWGFLZ-VIFPVBQESA-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: 178.19Molecular Weight (Monoisotopic): 178.0630AlogP: 2.01#Rotatable Bonds: 1Polar Surface Area: 46.53Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.58CX Basic pKa: CX LogP: 2.16CX LogD: 2.14Aromatic Rings: 1Heavy Atoms: 13QED Weighted: 0.67Np Likeness Score: 1.50
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 ]
