O-METHYLCAPSICOSIDE A

/static/temp/default.svg 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 ...

Structure

InChI Key QKQPATPXWFRSQO-VYIDYXGMSA-N
Smiles COC1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]1C
InChI
InChI=1S/C64H108O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h22-61,65-85H,6-21H2,1-5H3/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+,63+,64?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C64H108O35
Molecular Weight 1437.52
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 Aspergillus fumigatus ATCC 1028 after 48 hr by agar dilution method Aspergillus fumigatus 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 Aspergillus flavus ATCC 11655 after 48 hr by agar dilution method Aspergillus flavus 1000.0 ug.mL-1
Antimicrobial activity against Aspergillus niger ATCC 1040 after 48 hr by agar dilution method Aspergillus niger 1000.0 ug.mL-1
Antimicrobial activity against Rhizopus oryzae ATCC 56536 after 48 hr by agar dilution method Rhizopus oryzae 125.0 ug.mL-1
Antimicrobial activity against Hypocrea rufa ATCC 28020 after 48 hr by agar dilution method Hypocrea rufa 250.0 ug.mL-1
Antimicrobial activity against Setophoma terrestris ATCC 11321 after 48 hr by agar dilution method Setophoma terrestris 125.0 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 Hanseniaspora guilliermondii CBS 465 after 48 hr by agar dilution method Hanseniaspora guilliermondii 25.0 ug.mL-1
Antimicrobial activity against Hanseniaspora uvarum CBS 314 after 48 hr by agar dilution method Hanseniaspora uvarum 25.0 ug.mL-1
Antimicrobial activity against Hanseniaspora vineae CBS 2171 after 48 hr by agar dilution method Hanseniaspora vineae 25.0 ug.mL-1
Antimicrobial activity against Hanseniaspora osmophila CBS 313 after 48 hr by agar dilution method Hanseniaspora osmophila 50.0 ug.mL-1
Antimicrobial activity against Hanseniaspora uvarum AP23 after 48 hr by agar dilution method Hanseniaspora uvarum 50.0 ug.mL-1
Antimicrobial activity against Candida albicans CBS 562 after 48 hr by agar dilution method Candida albicans 50.0 ug.mL-1
Antimicrobial activity against Schizosaccharomyces pombe Diproval 106 after 48 hr by agar dilution method Schizosaccharomyces pombe 50.0 ug.mL-1
Antimicrobial activity against Saccharomycodes ludwigii Diproval 120 after 48 hr by agar dilution method Saccharomycodes ludwigii 50.0 ug.mL-1
Antimicrobial activity against Saccharomyces cerevisiae Diproval 9109 after 48 hr by agar dilution method Saccharomyces cerevisiae 50.0 ug.mL-1
Antimicrobial activity against Saccharomyces cerevisiae Diproval 7070 after 48 hr by agar dilution method Saccharomyces cerevisiae 50.0 ug.mL-1
Antimicrobial activity against Saccharomyces cerevisiae Diproval 8167 after 48 hr by agar dilution method Saccharomyces cerevisiae 50.0 ug.mL-1
Antimicrobial activity against Saccharomyces cerevisiae Diproval 2439 after 48 hr by agar dilution method Saccharomyces cerevisiae 50.0 ug.mL-1
Antimicrobial activity against Saccharomyces cerevisiae Diproval 6073 after 48 hr by agar dilution method Saccharomyces cerevisiae 50.0 ug.mL-1
Antimicrobial activity against Saccharomyces cerevisiae Diproval 404 after 48 hr by agar dilution method Saccharomyces cerevisiae 50.0 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 CHEMBL2271371
PubChem 76334189
CONTENTS