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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK324774

Synonym: None

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

Structure

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

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InChI: InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/b21-19+/t24-,25+/m0/s1

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InChIKey: APDLCSPGWPLYEQ-WRBRXSDHSA-N

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Reference

PubChem CID: 5702614

CAS: 74713-59-0

NPASS: NPC489237

Source

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

Properties Information

Molecule Weight: 425.6980000000003

TPSA？: 73.05

MolLogP？: 7.2825000000000095

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 89125.1 nM None
Homo sapiens Beta-glucocerebrosidase Potency 25118.9 nM None
Homo sapiens HCT-116 Activity nan None 10.1016/j.bmc.2012.03.073
Homo sapiens MCF7 Activity nan None 10.1021/jm9009668
Homo sapiens MCF7 FC 5.0 None 10.1021/jm9009668
Homo sapiens MCF7 IC50 1200.0 nM 10.1021/jm9009668
Homo sapiens MCF7 IC50 4200.0 nM 10.1021/jm9009668
Homo sapiens MCF7 IC50 4500.0 nM 10.1021/jm9009668
Homo sapiens MCF7 IC50 8600.0 nM 10.1021/jm9009668
Homo sapiens MCF7 Ratio 50.0 None 10.1021/jm9009668
Homo sapiens MDA-MB-231 Activity 46.6 % 10.1016/j.bmcl.2012.01.087
Homo sapiens MDA-MB-231 Activity nan None 10.1021/jm9009668
Homo sapiens MDA-MB-231 IC50 1800.0 nM 10.1021/jm9009668
Homo sapiens MDA-MB-231 IC50 3000.0 nM 10.1021/jm9009668
Homo sapiens MDA-MB-468 Activity 29.08 % 10.1016/j.bmcl.2012.01.087
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 631.0 nM None
Trypanosoma cruzi Trypanosoma cruzi EC50 13000.0 nM 10.1128/aac.01777-09
Ulva Ulva Activity nan None 10.1021/np970527y
None ADMET Activity nan None 10.1021/jm9009668
None ADMET EC50 11000.0 nM 10.1128/aac.01777-09
None NON-PROTEIN TARGET Activity 17.19 % 10.1016/j.bmcl.2012.01.087
None NON-PROTEIN TARGET Activity nan None 10.1016/j.bmc.2013.12.065
None NON-PROTEIN TARGET FC 1.18 None 10.1016/j.bmc.2013.12.065
None NON-PROTEIN TARGET IC50 8590.0 nM 10.1016/j.bmc.2010.05.044
None Unchecked Activity nan None 10.1016/j.bmcl.2012.01.087
None Unchecked Ratio EC50 0.8 None 10.1128/aac.01777-09

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT008705 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC.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](NC(=O)CCCCCCC)C(O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O enzymemap_38043
AKRT008706 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC.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)CCCCCCC enzymemap_38043
AKRT008707 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC>>CCCCCCCC(=O)O 45092
AKRT008708 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC>>CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO 45092
AKRT008709 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC>>CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCC enzymemap_43379
AKRT008742 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCC>>CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC 62040
AKRT008756 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)CCCCCCC>>CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC 70303
AKRT009288 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC>>CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC enzymemap_14945