CHEBULAGIC ACID

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Search structure


Synonyms	E181
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	HGJXAVROWQLCTP-YABCKIEDSA-N
Smiles	O[C@H]1[C@H]2[C@H](CC(=O)O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5c6c(O)c(O)c(O)cc6C(=O)O[C@@H]3[C@@H](OC(=O)c7cc(O)c(O)c(OC1=O)c27)[C@H](OC(=O)c8cc(O)c(O)c(O)c8)O4
InChI	InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C41H30O27
Molecular Weight	954.66
AlogP	1.71
Hydrogen Bond Acceptor	27.0
Hydrogen Bond Donor	13.0
Number of Rotational Bond	5.0
Polar Surface Area	447.09
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	68.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of xanthine oxidase assessed as conversion of xanthine to uric acid incubated for 3 min	None	48000.0 nM
Antimicrobial activity against Candida albicans at 100 ug after 24 hr by disk diffusion method	Candida albicans	12.0 mm
Antimicrobial activity against Corynebacterium accolens at 100 ug after 24 hr by disk diffusion method	Corynebacterium accolens	10.0 mm
Antimicrobial activity against Staphylococcus aureus at 100 ug after 24 hr by disk diffusion method	Staphylococcus aureus	11.0 mm
Antimicrobial activity against Pectobacterium carotovorum at 100 ug after 24 hr by disk diffusion method	Pectobacterium carotovorum	19.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL525240
PubChem	442674

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).