ESCULETIN

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Synonyms
UNII SM2XD6V944
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ILEDWLMCKZNDJK-UHFFFAOYSA-N
Smiles Oc1cc2OC(=O)C=Cc2cc1O
InChI
InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6O4
Molecular Weight 178.14
AlogP 1.42
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 0.0
Polar Surface Area 66.76
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Growth inhibition of Homo sapiens (human) HT-29 cells assessed as inhibition of [3H]hypoxanthine incorporation at higher concentration incubated for 18 hr prior to [3H]hypoxanthine addition measured after 4 to 6 hr Homo sapiens None
Induction of Homo sapiens (human) HT-29 cell proliferation assessed as [3H]hypoxanthine incorporation at 0.25 to 2 mg/ml incubated for 18 hr prior to [3H]hypoxanthine addition measured after 4 to 6 hr Homo sapiens None
Antioxidant activity assessed as reduction of Mo(6) in phophomolybdenum at 0.1 mg/ml after 150 min by spectrophotometric analysis None None
Antioxidant activity assessed as potassium ferricyanide reduction at 0.5 mg/ml after 20 min by spectrophotometric analysis None None
Antioxidant activity assessed as potassium ferricyanide reduction at 0.05 mg/ml after 20 min by spectrophotometric analysis None None
Antioxidant activity assessed as hydroxyl radical scavenging by resonance scattering method None 0.091 ug.mL-1
Antioxidant activity assessed as DPPH radical scavenging at 0.1 mg/ml measured at 50 min by spectrophotometric analysis relative to control None 400.0 %
Antioxidant activity assessed as DPPH radical scavenging at 0.08 mg/ml measured at 50 min by spectrophotometric analysis relative to control None 79.68 %
Antioxidant activity assessed as DPPH radical scavenging at 0.05 mg/ml measured at 50 min by spectrophotometric analysis relative to control None 59.94 %
Antioxidant activity assessed as DPPH radical scavenging at 0.02 mg/ml measured at 50 min by spectrophotometric analysis relative to control None 28.13 %
Antioxidant activity assessed as DPPH radical scavenging at 0.02 to 0.1 mg/ml measured within 10 min by spectrophotometric analysis None None
Antifungal activity against Aspergillus flavus LM 26 after 72 hr by broth microdilution method Aspergillus flavus 2048.0 ug.mL-1
Antifungal activity against Aspergillus flavus LM 210 after 72 hr by broth microdilution method Aspergillus flavus 2048.0 ug.mL-1
Antifungal activity against Aspergillus flavus ATCC 16013 after 72 hr by broth microdilution method Aspergillus flavus 2048.0 ug.mL-1
Antifungal activity against Aspergillus flavus LM 247 after 72 hr by broth microdilution method Aspergillus flavus 2048.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus ATCC 40640 after 72 hr by broth microdilution method Aspergillus fumigatus 2048.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus ATCC 46913 after 72 hr by broth microdilution method Aspergillus fumigatus 2048.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus IPP 210 after 72 hr by broth microdilution method Aspergillus fumigatus 2048.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus ATCC 16913 after 72 hr by broth microdilution method Aspergillus fumigatus 1.93 Antifungal activity against Aspergillus fumigatus ATCC 16913 after 72 hr by broth microdilution method Aspergillus fumigatus 2048.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL244743
FDA SRS SM2XD6V944
PDB HFC
PubChem 5281416
SureChEMBL SCHEMBL24641
ZINC ZINC00057908
CONTENTS