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ID: ALA4877171
Max Phase: Preclinical
Molecular Formula: C19H18O5
Molecular Weight: 326.35
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: CC1=C[C@@H](O)[C@@H]2C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O
Standard InChI: InChI=1S/C19H18O5/c1-9-7-13(21)16-15-11(5-6-19(16,24)8-9)17(22)14-10(18(15)23)3-2-4-12(14)20/h2-4,7,13,16,20-21,24H,5-6,8H2,1H3/t13-,16-,19+/m1/s1
Standard InChI Key: IDOWIDKROXUFMT-NRXGSXMXSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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
Properties Molecular Weight: 326.35Molecular Weight (Monoisotopic): 326.1154AlogP: 1.92#Rotatable Bonds: 0Polar Surface Area: 94.83Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.25CX Basic pKa: CX LogP: 1.51CX LogD: 1.46Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.63Np Likeness Score: 1.98
References 1. Saepua S, Kornsakulkarn J, Choowong W, Suriyachadkun C, Boonlarppradab C, Thongpanchang C.. (2021) Antimicrobial and Cytotoxic Angucyclic Quinones from Actinomadura miaoliensis ., 84 (11.0): [PMID:34748348 ] [10.1021/acs.jnatprod.1c00232 ]
