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KRN-7000

AlkaPlorer ID: AK001726

Synonym: '(+)-KRN-7000'

IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide

Structure

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

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InChI: InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1

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InChIKey: VQFKFAKEUMHBLV-BYSUZVQFSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Bacteroides fragilis Bacteroides Bacteroidaceae Bacteroidales Bacteroidia Bacteroidota None Bacteria

Properties Information

Molecule Weight: 858.3399999999998

TPSA？: 172.43

MolLogP？: 11.323299999999984

Number of H-Donors: 7

Number of H-Acceptors: 9

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Antigen-presenting glycoprotein CD1d Activity nan None 10.1016/j.bmc.2010.11.032
Homo sapiens Antigen-presenting glycoprotein CD1d Activity nan None 10.1016/j.bmcl.2009.12.103
Homo sapiens Antigen-presenting glycoprotein CD1d Activity nan None 10.1016/j.ejmech.2019.05.069
Homo sapiens Antigen-presenting glycoprotein CD1d Activity nan None 10.1021/acsmedchemlett.5b00340
Homo sapiens Homo sapiens Control 356.0 % 10.1021/jm00012a018
Homo sapiens Homo sapiens Control 389.0 % 10.1021/jm00012a018
Homo sapiens Homo sapiens Control 398.0 % 10.1021/jm00012a018
Homo sapiens Homo sapiens Control 581.0 % 10.1021/jm00012a018
Homo sapiens Homo sapiens Control 590.0 % 10.1021/jm00012a018
Homo sapiens Homo sapiens Control 663.0 % 10.1021/jm00012a018
Japanese encephalitis virus Japanese encephalitis virus Survival 57.0 % 10.1128/aac.00368-10
Mus musculus 4T1 Activity nan None 10.1073/pnas.0703824104
Mus musculus Antigen-presenting glycoprotein CD1d Activity nan None 10.1016/j.bmc.2019.115141
Mus musculus Antigen-presenting glycoprotein CD1d Activity nan None 10.1021/acsmedchemlett.9b00026
Mus musculus Antigen-presenting glycoprotein CD1d Ratio 0.02 % 10.1016/j.bmcl.2020.126960
Mus musculus Antigen-presenting glycoprotein CD1d Ratio 0.45 % 10.1016/j.bmcl.2020.126960
Mus musculus Antigen-presenting glycoprotein CD1d Ratio 0.66 % 10.1016/j.bmcl.2020.126960
Mus musculus B16 Control 53.8 % 10.1021/jm00012a018
Mus musculus B16 Control 67.6 % 10.1021/jm00012a018
Mus musculus B16 Control 86.7 % 10.1021/jm00012a018
Mus musculus Mus musculus Activity 2.6 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 2.8 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 3.0 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 3.2 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 3.6 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 5.5 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 7.8 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 13.1 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 15.1 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 18.7 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 30.5 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 51.0 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 58.9 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 240.0 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 280.0 pg/ml/hr 10.1016/j.bmcl.2019.03.043
Mus musculus Mus musculus Activity 300.0 None 10.1073/pnas.0703824104
Mus musculus Mus musculus Activity 666.08 pg/ml/hr 10.1016/j.bmcl.2019.03.043
Mus musculus Mus musculus Activity 1331.0 pg/ml 10.1016/j.bmcl.2019.03.043
Mus musculus Mus musculus Activity 1450.0 pg/ml 10.1016/j.bmcl.2011.02.044
Mus musculus Mus musculus Activity 2127.0 pg/ml 10.1021/acsmedchemlett.5b00046
Mus musculus Mus musculus Activity 2925.0 pg/ml 10.1016/j.bmc.2019.115141
Mus musculus Mus musculus Activity 12145.0 pg/ml 10.1016/j.bmcl.2011.02.044
Mus musculus Mus musculus Activity 17380.41 pg/ml 10.1016/j.bmcl.2019.03.043
Mus musculus Mus musculus Activity nan None 10.1016/j.bmc.2010.11.061
Mus musculus Mus musculus Activity nan None 10.1016/j.bmc.2012.05.073
Mus musculus Mus musculus Activity nan None 10.1016/j.bmc.2013.03.028
Mus musculus Mus musculus Activity nan None 10.1016/j.bmc.2019.115141
Mus musculus Mus musculus Activity nan None 10.1016/j.bmcl.2008.10.086
Mus musculus Mus musculus Activity nan None 10.1021/acsmedchemlett.5b00046
Mus musculus Mus musculus Activity nan None 10.1021/acsmedchemlett.5b00340
Mus musculus Mus musculus Activity nan None 10.1021/acsmedchemlett.7b00107
Mus musculus Mus musculus Activity nan None 10.1021/acsmedchemlett.8b00640
Mus musculus Mus musculus Activity nan None 10.1021/jm061243q
Mus musculus Mus musculus Activity nan None 10.1021/jm400949h
Mus musculus Mus musculus Activity nan None 10.1021/jm900290r
Mus musculus Mus musculus Activity nan None 10.1021/ml400517b
Mus musculus Mus musculus Activity nan None 10.1073/pnas.0703824104
Mus musculus Mus musculus Control 125.0 % 10.1021/jm00012a018
Mus musculus Mus musculus Control 200.0 % 10.1021/jm00012a018
Mus musculus Mus musculus Control 251.0 % 10.1021/jm00012a018
Mus musculus Mus musculus Control 283.0 % 10.1021/jm00012a018
Mus musculus Mus musculus Incorporation 13499.0 c.p.m. 10.1021/jm990054n
Mus musculus Mus musculus Incorporation 17438.0 c.p.m. 10.1021/jm990054n
Mus musculus Mus musculus Incorporation 17636.0 c.p.m. 10.1021/jm990054n
Mus musculus Mus musculus Ratio 0.0043 None 10.1039/C3MD00073G
Mus musculus Mus musculus Ratio 1.0 None 10.1016/j.bmcl.2019.03.043
Mus musculus Mus musculus Ratio 2.5 None 10.1016/j.bmc.2019.115141
Mus musculus Mus musculus Ratio 2.8 None 10.1021/acsmedchemlett.8b00640
Mus musculus Mus musculus Ratio 8.35 None 10.1016/j.bmcl.2011.02.044
Mus musculus Mus musculus Ratio 12.1 None 10.1021/acsmedchemlett.8b00640
Mus musculus Mus musculus Ratio 13.2 None 10.1016/j.bmc.2019.115141
Mus musculus Mus musculus TGIR 40.2 % 10.1016/0960-894X(95)00098-E
Mus musculus Mus musculus TGIR 41.1 % 10.1016/0960-894X(95)00098-E
Mus musculus Mus musculus TGIR 50.9 % 10.1016/0960-894X(95)00098-E
Mus musculus Mus musculus TGIR 51.1 % 10.1016/0960-894X(95)00098-E
Mus musculus RAW Activity nan None 10.1016/j.bmcl.2009.05.095
Mus musculus Splenocyte Activity 0.9 ng/ml 10.1021/jm061243q
Mus musculus Splenocyte Activity 1.12 ng/ml 10.1021/jm061243q
Mus musculus Splenocyte Activity 12.8 ng/ml 10.1021/jm061243q
Mus musculus Splenocyte Activity 15.6 ng/ml 10.1021/jm061243q
Mus musculus Splenocyte Activity 128.0 % 10.1016/j.bmc.2012.03.025
Mus musculus Splenocyte Activity 569.0 % 10.1016/j.bmc.2012.03.025
Mus musculus Splenocyte Activity nan None 10.1021/ml2000802
Staphylococcus aureus Staphylococcus aureus Inhibition nan % 10.1128/aac.00368-10
None ADMET Activity nan None 10.1021/acsmedchemlett.5b00340
None iNKT Activity 4.1 % 10.1021/acsmedchemlett.5b00046
None iNKT Activity 26.0 % 10.1016/j.bmcl.2010.04.079
None iNKT Activity 34.0 % 10.1016/j.bmcl.2010.05.010
None iNKT Activity nan None 10.1016/j.bmcl.2008.06.036
None iNKT Activity nan None 10.1016/j.bmcl.2008.10.086
None iNKT Activity nan None 10.1016/j.bmcl.2009.06.005
None iNKT Activity nan None 10.1016/j.ejmech.2019.05.069
None iNKT Activity nan None 10.1021/acsmedchemlett.7b00107
None iNKT Activity nan None 10.1021/jm0701066
None iNKT Activity nan None 10.1021/jm900290r
None iNKT Activity nan None 10.1021/ml200278u
None iNKT EC50 2700.0 nM 10.1021/jm900290r
None Molecular identity unknown Activity nan None 10.1016/j.bmcl.2009.05.095
None NON-PROTEIN TARGET Activity nan None 10.1073/pnas.0703824104
None NON-PROTEIN TARGET Inhibition nan % 10.1128/aac.00368-10
None T-cell Activity nan None 10.1016/j.bmc.2008.08.060
None Unchecked Activity 0.9 None 10.1073/pnas.0703824104
None Unchecked Activity 1.2 None 10.1073/pnas.0703824104
None Unchecked Activity 1.4 None 10.1073/pnas.0703824104
None Unchecked Activity 1.6 None 10.1073/pnas.0703824104
None Unchecked Activity 1.7 None 10.1073/pnas.0703824104
None Unchecked Activity 1.8 None 10.1073/pnas.0703824104
None Unchecked Activity 1.9 None 10.1073/pnas.0703824104
None Unchecked Activity 2.3 None 10.1073/pnas.0703824104
None Unchecked Activity 2.6 None 10.1073/pnas.0703824104
None Unchecked Activity 2.9 None 10.1073/pnas.0703824104
None Unchecked Activity 3.4 None 10.1073/pnas.0703824104
None Unchecked Activity 3.5 None 10.1073/pnas.0703824104
None Unchecked Activity 3.9 None 10.1073/pnas.0703824104
None Unchecked Activity 6.6 None 10.1073/pnas.0703824104
None Unchecked Activity 7.3 None 10.1073/pnas.0703824104
None Unchecked Activity 7.7 None 10.1073/pnas.0703824104
None Unchecked Activity 10.8 None 10.1073/pnas.0703824104
None Unchecked Activity 30.0 None 10.1073/pnas.0703824104
None Unchecked Activity 32.0 None 10.1073/pnas.0703824104
None Unchecked Activity 68.0 None 10.1073/pnas.0703824104
None Unchecked Activity 128.0 % 10.1016/j.bmcl.2007.02.081
None Unchecked Activity 569.0 % 10.1016/j.bmcl.2007.02.081
None Unchecked Activity nan None 10.1016/j.bmc.2010.11.061
None Unchecked Activity nan None 10.1016/j.bmc.2016.06.007
None Unchecked Activity nan None 10.1016/j.bmcl.2009.05.095
None Unchecked Activity nan None 10.1021/acsmedchemlett.5b00340
None Unchecked Activity nan None 10.1021/acsmedchemlett.8b00556
None Unchecked Activity nan None 10.1021/jm201368m
None Unchecked Activity nan None 10.1021/ml2000802
None Unchecked Activity nan None 10.1021/ml400517b
None Unchecked Activity nan None 10.1073/pnas.0703824104
None Unchecked Kd 350.0 nM 10.1021/jm0701066

Metabolism Information