VITISIN B

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Search structure


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	WZKKRZSJTLGPHH-QGYUWUKLSA-N
Smiles	Oc1ccc(cc1)[C@@H]2Oc3ccc(\C=C\c4cc(O)cc5O[C@@H]([C@@H](c6cc(O)cc(O)c6)c45)c7ccc(O)cc7)cc3[C@H]2c8cc(O)cc9O[C@@H]([C@@H](c%10cc(O)cc(O)c%10)c89)c%11ccc(O)cc%11
InChI	InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52-,54+,55+,56-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C56H42O12
Molecular Weight	906.93
AlogP	10.7
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	8.0
Polar Surface Area	209.75
Molecular species	NEUTRAL
Aromatic Rings	8.0
Heavy Atoms	68.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Diplodia seriata BoF98-1 assessed as growth inhibition measured after 1 to 10 days	Diplodia seriata	24.0 %
Antifungal activity against Diplodia seriata BoF99-1 assessed as growth inhibition measured after 1 to 10 days	Diplodia seriata	24.0 %
Antifungal activity against Diplodia seriata LAT28 assessed as growth inhibition measured after 1 to 10 days	Diplodia seriata	24.0 %
Antifungal activity against Lasiodiplodia theobromae CBS116460 assessed as growth inhibition measured after 1 to 10 days	Lasiodiplodia theobromae	24.0 %
Antifungal activity against Diplodia seriata PLU03 assessed as growth inhibition measured after 1 to 10 days	Diplodia seriata	24.0 %
Antifungal activity against Diplodia mutila BRA08 assessed as growth inhibition measured after 1 to 10 days	Diplodia mutila	24.0 %
Antifungal activity against Neofusicoccum luteum CBS110299 assessed as growth inhibition measured after 1 to 10 days	Neofusicoccum luteum	14.0 %
Antifungal activity against Neofusicoccum parvum PER20 assessed as growth inhibition measured after 1 to 10 days	Neofusicoccum parvum	14.0 %
Antifungal activity against Neofusicoccum parvum Bp0014 assessed as growth inhibition measured after 1 to 10 days	Neofusicoccum parvum	14.0 %
Antifungal activity against Botryosphaeria dothidea OGE14 assessed as growth inhibition measured after 1 to 10 days relative to control	Botryosphaeria dothidea	14.0 %
Antifungal activity against Neofusicoccum parvum assessed as growth inhibition at 500 uM measured after 1 to 10 days relative to control	Neofusicoccum parvum	None
Antifungal activity against Diplodia seriata assessed as growth inhibition at 500 uM measured after 1 to 10 days relative to control	Diplodia seriata	None
Antifungal activity against Togninia minima SO21 assessed as susceptibility at 500 uM measured after 1 to 10 days	Togninia minima	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2230305
PubChem	16138152

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).