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ID: ALA529210
Max Phase: Preclinical
Molecular Formula: C15H14O4
Molecular Weight: 258.27
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
Standard InChI: InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3
Standard InChI Key: UOFNVZWWIXXTMZ-UHFFFAOYSA-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
Properties Molecular Weight: 258.27Molecular Weight (Monoisotopic): 258.0892AlogP: 2.99#Rotatable Bonds: 1Polar Surface Area: 48.67Molecular Species: NEUTRALHBA: 4HBD: 0#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 2.53CX LogD: 2.53Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.74Np Likeness Score: 2.28
References 1. Ito C, Itoigawa M, Otsuka T, Tokuda H, Nishino H, Furukawa H.. (2000) Constituents of Boronia pinnata., 63 (10): [PMID:11076549 ] [10.1021/np0000318 ] 2. Lin TT, Huang YY, Tang GH, Cheng ZB, Liu X, Luo HB, Yin S.. (2014) Prenylated coumarins: natural phosphodiesterase-4 inhibitors from Toddalia asiatica., 77 (4): [PMID:24597921 ] [10.1021/np401040d ] 3. Singh S, Agarwal K, Iqbal H, Yadav P, Yadav D, Chanda D, Tandon S, Khan F, Gupta AK, Gupta A.. (2020) Synthesis and evaluation of substituted 8,8-dimethyl-8H-pyrano[2,3-f]chromen-2-one derivatives as vasorelaxing agents., 30 (1): [PMID:31711783 ] [10.1016/j.bmcl.2019.126759 ] 4. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V.. (2020) Natural and synthetic coumarins as antileishmanial agents: A review., 203 [PMID:32668302 ] [10.1016/j.ejmech.2020.112514 ] 5. Nainawat KS, Singh S, Agarwal K, Iqbal H, Rani P, Bhatt D, Khan S, Chanda D, Bawankule DU, Tandon S, Khan F, Kumar Gupta A, Gupta A.. (2023) Synthesis of 6-alkoxy and 6-hydroxy-alkyl amine derivatives of braylin as vasorelaxing agents., 89 [PMID:37149230 ] [10.1016/j.bmcl.2023.129311 ]
