Navigation

name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK324773

Synonym: None

IUPAC Name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide

Structure

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

copy

InChI: InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1

copy

InChIKey: NPRJSFWNFTXXQC-QFWQFVLDSA-N

copy

Reference

PubChem CID: 129674531

CAS: 124753-97-5

NPASS: NPC489236

Source

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

Properties Information

Molecule Weight: 397.6440000000002

TPSA？: 73.05

MolLogP？: 6.502300000000008

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Electrophorus electricus Acetylcholinesterase Inhibition 9.07 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition 4.36 % 10.1016/j.bmc.2012.09.040
Homo sapiens A549 Activity nan None 10.1016/j.bmc.2006.10.024
Homo sapiens A549 IC50 35000.0 nM 10.1016/j.bmc.2006.10.024
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 31622.8 nM None
Homo sapiens DNA polymerase kappa Potency 2667.9 nM None
Homo sapiens MCF7 FC 0.2 None 10.1016/j.bmc.2010.08.050
Homo sapiens MCF7 FC 5.0 None 10.1016/j.bmc.2010.08.050
Homo sapiens MCF7 FC 20.0 None 10.1016/j.bmc.2010.08.050
Homo sapiens MCF7 FC 40.0 None 10.1016/j.bmc.2010.08.050
Homo sapiens MCF7 FC 80.0 None 10.1016/j.bmc.2010.08.050
Homo sapiens MCF7 IC50 12000.0 nM 10.1016/j.bmc.2010.08.050
Homo sapiens MCF7 Stability 350.0 % 10.1016/j.bmc.2010.08.050
Homo sapiens MCF7 Stability 500.0 % 10.1016/j.bmc.2010.08.050
Homo sapiens MCF7 Stability 600.0 % 10.1016/j.bmc.2010.08.050
Homo sapiens MCF7 Stability 800.0 % 10.1016/j.bmc.2010.08.050
Homo sapiens MCF7 Stability 900.0 % 10.1016/j.bmc.2010.08.050
Homo sapiens SUP-T1 IC50 48010.0 nM 10.1016/j.bmc.2009.01.005
Homo sapiens Thyroid hormone receptor beta-1 Potency 354813.4 nM None
Ulva Ulva Activity nan None 10.1021/np970527y
None Unchecked Potency 5011.9 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT007933 CCCCCC(=O)[32S].CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO>>CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC None
AKRT007939 CCCCCC(=O)[CoA].CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO>>CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC MNXR129976
AKRT008698 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC enzymemap_38044
AKRT008699 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC enzymemap_38045
AKRT008700 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC>>CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC 63940
AKRT008701 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC>>CCCCCC(=O)O 41295
AKRT008702 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC>>CCCCCC(=O)O.CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO None
AKRT008703 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC>>CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO 41295
AKRT008704 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC>>CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCC 43312