MALLOTINIC ACID

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Search structure


Synonyms	Mallotinic Acid
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	AJIFASHLGBHDDS-GEFDNOIESA-N
Smiles	O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(O)c(Oc5c(O)c(O)c(O)cc5C(=O)O)cc4C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c6cc(O)c(O)c(O)c6)O2
InChI	InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C34H26O23
Molecular Weight	802.56
AlogP	1.83
Hydrogen Bond Acceptor	23.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	6.0
Polar Surface Area	397.65
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	57.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of xanthine oxidase assessed as conversion of xanthine to uric acid incubated for 3 min	None	100000.0 nM
Antimicrobial activity against Candida albicans at 100 ug after 24 hr by disk diffusion method	Candida albicans	9.0 mm
Antimicrobial activity against Corynebacterium accolens at 100 ug after 24 hr by disk diffusion method	Corynebacterium accolens	9.0 mm
Antimicrobial activity against Staphylococcus aureus at 100 ug after 24 hr by disk diffusion method	Staphylococcus aureus	9.0 mm
Antimicrobial activity against Pectobacterium carotovorum at 100 ug after 24 hr by disk diffusion method	Pectobacterium carotovorum	13.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL448796
SureChEMBL	SCHEMBL5381585

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).