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(4E)-2-(dimethylamino)octadec-4-ene-1,3-diol

AlkaPlorer ID: AK324771

Synonym: None

IUPAC Name: (E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol

Structure

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C

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InChI: InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1

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InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Haliclona koremella Haliclona Chalinidae Haplosclerida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 327.55300000000005

TPSA？: 43.7

MolLogP？: 4.527100000000004

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Anagnostidinema amphibium Anagnostidinema amphibium Activity nan None 10.1021/np970527y
Bacillus anthracis Anthrax lethal factor FC 6.4 None 10.1128/aac.01184-06
Bacillus anthracis Anthrax lethal factor IC50 2300.0 nM 10.1128/aac.01184-06
Brachiomonas submarina Brachiomonas submarina Activity nan None 10.1021/np970527y
Homo sapiens Protein kinase C alpha Activity nan None 10.1021/jm900121d
Homo sapiens Protein kinase C alpha Inhibition 35.0 % 10.1016/j.bmc.2011.07.061
Homo sapiens Protein kinase C beta Inhibition 44.3 % 10.1016/j.bmc.2011.07.061
Homo sapiens Protein kinase C beta Inhibition 68.5 % 10.1016/j.bmc.2011.07.061
Homo sapiens Protein kinase C delta Inhibition 83.9 % 10.1016/j.bmc.2011.07.061
Homo sapiens Protein kinase C epsilon Inhibition 40.4 % 10.1016/j.bmc.2011.07.061
Homo sapiens Protein kinase C eta Inhibition 43.8 % 10.1016/j.bmc.2011.07.061
Homo sapiens Protein kinase C eta Inhibition 100.4 % 10.1016/j.bmc.2011.07.061
Homo sapiens Protein kinase C gamma Inhibition 49.2 % 10.1016/j.bmc.2011.07.061
Homo sapiens Protein kinase C theta Inhibition 47.1 % 10.1016/j.bmc.2011.07.061
Homo sapiens Protein kinase C zeta Inhibition 99.1 % 10.1016/j.bmc.2011.07.061
Homo sapiens Sphingosine kinase 1 Activity 58.04 % 10.1021/jm900121d
Homo sapiens Sphingosine kinase 1 Activity nan None 10.1021/jm900121d
Homo sapiens Sphingosine kinase 1 IC50 2170.0 nM 10.1016/j.bmcl.2009.05.035
Homo sapiens Sphingosine kinase 1 IC50 5700.0 nM 10.1016/j.bmcl.2009.09.022
Homo sapiens Sphingosine kinase 1 IC50 5700.0 nM 10.1021/jm900121d
Homo sapiens Sphingosine kinase 1 IC50 35790.0 nM 10.1039/C4MD00312H
Homo sapiens Sphingosine kinase 1 IC50 50560.0 nM 10.1016/j.bmc.2016.05.047
Homo sapiens Sphingosine kinase 1 IC50 60000.0 nM 10.1016/j.bmc.2017.03.059
Homo sapiens Sphingosine kinase 1 Inhibition 41.96 % 10.1021/jm900121d
Homo sapiens Sphingosine kinase 1 Inhibition 50.0 % 10.1016/j.bmc.2011.07.061
Homo sapiens Sphingosine kinase 1 Ki 5000.0 nM 10.1021/jm4011687
Homo sapiens Sphingosine kinase 1 Ki 6000.0 nM 10.1021/jm900121d
Homo sapiens Sphingosine kinase 1 Ki 16000.0 nM 10.1016/j.bmc.2016.05.047
Homo sapiens Sphingosine kinase 2 Activity 66.97 % 10.1021/jm900121d
Homo sapiens Sphingosine kinase 2 Activity nan None 10.1021/jm900121d
Homo sapiens Sphingosine kinase 2 IC50 16300.0 nM 10.1039/C4MD00312H
Homo sapiens Sphingosine kinase 2 IC50 20000.0 nM 10.1016/j.bmc.2017.03.059
Homo sapiens Sphingosine kinase 2 IC50 26290.0 nM 10.1016/j.bmc.2016.05.047
Homo sapiens Sphingosine kinase 2 IC50 80000.0 nM 10.1016/j.bmcl.2009.05.035
Homo sapiens Sphingosine kinase 2 Inhibition 33.03 % 10.1021/jm900121d
Homo sapiens Sphingosine kinase 2 Inhibition 50.0 % 10.1016/j.bmc.2011.07.061
Homo sapiens Sphingosine kinase 2 Inhibition nan % 10.1016/j.bmcl.2009.09.022
Homo sapiens Sphingosine kinase 2 Ki 12000.0 nM 10.1021/jm4011687
Homo sapiens Sphingosine kinase 2 Ki 12500.0 nM 10.1021/jm900121d
Homo sapiens Sphingosine kinase 2 Ki 14000.0 nM 10.1016/j.bmc.2016.05.047
Homo sapiens U-937 Activity nan None 10.1021/jm900121d
Mus musculus FL5.12 Activity 69.0 % 10.1016/j.bmc.2016.07.038
Mus musculus FL5.12 Activity 72.0 None 10.1016/j.bmc.2016.07.038
Mus musculus FL5.12 IC50 800.0 nM 10.1016/j.bmc.2016.07.038
Prorocentrum micans Prorocentrum micans Activity nan None 10.1021/np970527y
Skeletonema costatum Skeletonema costatum Activity nan None 10.1021/np970527y
Ulva Ulva Activity nan None 10.1021/np970527y
None Unchecked Activity nan None 10.1128/aac.01184-06
None Unchecked Inhibition 47.0 % 10.1016/s0960-894x(99)00554-5

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT008664 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO.C[SAH].C[SAH]>>CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C 70475