Malyngamide S

Details

• Internal ID: fa5cbb43-5b71-412b-8814-236a04028315
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (E,7S)-N-[(E)-3-chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]prop-2-enyl]-7-methoxydodec-4-enamide
• SMILES (Canonical): CCCCCC(CC=CCCC(=O)NCC(=CCl)C1C(=O)C(C(=O)C(C1(C)O)C)(C)C)OC
• SMILES (Isomeric): CCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/[C@H]1C(=O)C(C(=O)[C@H]([C@@]1(C)O)C)(C)C)OC
• InChI: InChI=1S/C26H42ClNO5/c1-7-8-10-13-20(33-6)14-11-9-12-15-21(29)28-17-19(16-27)22-24(31)25(3,4)23(30)18(2)26(22,5)32/h9,11,16,18,20,22,32H,7-8,10,12-15,17H2,1-6H3,(H,28,29)/b11-9+,19-16-/t18-,20+,22+,26-/m1/s1
• InChI Key: YISCQTHSBLSJHQ-JLKVJSSTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂ClNO₅
• Molecular Weight: 484.10 g/mol
• Exact Mass: 483.2751511 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 4.60

Synonyms

• CHEMBL523553
• YISCQTHSBLSJHQ-JLKVJSSTSA-
• NSC721610
• NSC-721610
• (E,7S)-N-[(E)-3-chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]prop-2-enyl]-7-methoxydodec-4-enamide
• InChI=1/C26H42ClNO5/c1-7-8-10-13-20(33-6)14-11-9-12-15-21(29)28-17-19(16-27)22-24(31)25(3,4)23(30)18(2)26(22,5)32/h9,11,16,18,20,22,32H,7-8,10,12-15,17H2,1-6H3,(H,28,29)/b11-9+,19-16-/t18-,20+,22+,26-/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.77%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	94.16%	92.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.71%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.00%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.22%	97.29%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.67%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.07%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.00%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.84%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	85.21%	98.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.75%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	84.69%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.48%	96.61%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.14%	96.25%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.92%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	83.67%	89.63%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.62%	96.47%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.47%	86.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.22%	96.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.22%	96.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.04%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.71%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.62%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.41%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.20%	96.90%

Plants that contains it

• Azadirachta indica

Cross-Links

• PubChem: 643654
• NPASS: NPC46764
• ChEMBL: CHEMBL523553
• LOTUS: LTS0255760
• wikiData: Q105349011