CAPSICOSIDE D

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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	JQPXHZSJQFUIOM-BCTREOEMSA-N
Smiles	C[C@H](CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@H](O)[C@H]6O)CO[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O
InChI	InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)44(76)50(35(19-67)90-56)91-59-53(52(41(73)34(18-66)89-59)93-55-45(77)37(69)29(68)21-84-55)94-58-49(81)51(40(72)33(17-65)88-58)92-57-47(79)43(75)39(71)32(16-64)87-57/h22-59,63-82H,5-21H2,1-4H3/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55+,56-,57+,58+,59+,60+,61+,62?/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C62H104O33
Molecular Weight	1377.47
AlogP	None
Hydrogen Bond Acceptor	None
Hydrogen Bond Donor	None
Number of Rotational Bond	None
Polar Surface Area	None
Molecular species	None
Aromatic Rings	None
Heavy Atoms	None

Assay Description	Organism	Bioactivity	Reference
Antimicrobial activity against Escherichia coli DSM 682 after 48 hr by agar dilution method	Escherichia coli	1000.0 ug.mL-1
Antimicrobial activity against Escherichia coli ATCC 35346 after 48 hr by agar dilution method	Escherichia coli	1000.0 ug.mL-1
Antimicrobial activity against Pseudomonas stutzeri ATCC 962 after 48 hr by agar dilution method	Pseudomonas stutzeri	1000.0 ug.mL-1
Antimicrobial activity against Pseudomonas aeruginosa DSM 1117 after 48 hr by agar dilution method	Pseudomonas aeruginosa	1000.0 ug.mL-1
Antimicrobial activity against Lactobacillus fermentum DSM 20052 after 48 hr by agar dilution method	Lactobacillus fermentum	1000.0 ug.mL-1
Antimicrobial activity against Lactobacillus casei DSM 20011 after 48 hr by agar dilution method	Lactobacillus casei	1000.0 ug.mL-1
Antimicrobial activity against Lactobacillus plantarum DSM 20174 after 48 hr by agar dilution method	Lactobacillus plantarum	1000.0 ug.mL-1
Antimicrobial activity against Lactobacillus rhamnosus DSM 20021 after 48 hr by agar dilution method	Lactobacillus rhamnosus	1000.0 ug.mL-1
Antimicrobial activity against Bacillus cereus DSM 345 after 48 hr by agar dilution method	Bacillus cereus	1000.0 ug.mL-1
Antimicrobial activity against Micrococcus luteus DSM 348 after 48 hr by agar dilution method	Micrococcus luteus	1000.0 ug.mL-1
Antimicrobial activity against Staphylococcus aureus subsp. aureus DSM 346 after 48 hr by agar dilution method	Staphylococcus aureus subsp. aureus	1000.0 ug.mL-1
Antimicrobial activity against Staphylococcus epidermidis DSM 1798 after 48 hr by agar dilution method	Staphylococcus epidermidis	1000.0 ug.mL-1
Antimicrobial activity against Bacillus licheniformis DSM 13=ATCC 14580 after 48 hr by agar dilution method	Bacillus licheniformis DSM 13=ATCC 14580	1000.0 ug.mL-1
Antimicrobial activity against Bacillus subtilis DSM 345 after 48 hr by agar dilution method	Bacillus subtilis	1000.0 ug.mL-1
Antimicrobial activity against Rhizopus oryzae ATCC 56536 after 48 hr by agar dilution method	Rhizopus oryzae	1000.0 ug.mL-1
Antimicrobial activity against Hypocrea rufa ATCC 28020 after 48 hr by agar dilution method	Hypocrea rufa	1000.0 ug.mL-1
Antimicrobial activity against Setophoma terrestris ATCC 11321 after 48 hr by agar dilution method	Setophoma terrestris	1000.0 ug.mL-1
Antimicrobial activity against Penicillium expansum ATCC 7861 after 48 hr by agar dilution method	Penicillium expansum	1000.0 ug.mL-1
Antimicrobial activity against Enterococcus faecalis DSM 2570 after 48 hr by agar dilution method	Enterococcus faecalis	1000.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2271374
PubChem	76316013

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).