Malyngamide N

Details

• Internal ID: 25adc4c2-bf2f-4aea-b2f6-b35d083f6658
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (E,7S)-N-[(Z)-3-chloro-2-[(1S,6S)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide
• SMILES (Canonical): CCCCCCCC(CC=CCCC(=O)N(C)CC(=CCl)C12C(O1)CC=C(C2=O)C)OC
• SMILES (Isomeric): CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)/[C@@]12[C@@H](O1)CC=C(C2=O)C)OC
• InChI: InChI=1S/C26H40ClNO4/c1-5-6-7-8-10-13-22(31-4)14-11-9-12-15-24(29)28(3)19-21(18-27)26-23(32-26)17-16-20(2)25(26)30/h9,11,16,18,22-23H,5-8,10,12-15,17,19H2,1-4H3/b11-9+,21-18-/t22-,23-,26-/m0/s1
• InChI Key: NTWGVTHKTLNPTB-SERKONDUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀ClNO₄
• Molecular Weight: 466.10 g/mol
• Exact Mass: 465.2645865 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 5.70

Synonyms

• CHEMBL485775
• DTXSID701046955

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.53%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	94.39%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	94.28%	94.75%
CHEMBL240	Q12809	HERG	93.65%	89.76%
CHEMBL5255	O00206	Toll-like receptor 4	93.10%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.54%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.41%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.76%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.50%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	90.60%	97.79%
CHEMBL230	P35354	Cyclooxygenase-2	90.41%	89.63%
CHEMBL2581	P07339	Cathepsin D	90.30%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.29%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.27%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.53%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.19%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.46%	96.77%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	86.13%	96.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.95%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.66%	95.89%
CHEMBL325	Q13547	Histone deacetylase 1	82.44%	95.92%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.41%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.93%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	81.69%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.19%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.80%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.55%	94.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.48%	85.31%
CHEMBL299	P17252	Protein kinase C alpha	80.41%	98.03%
CHEMBL5028	O14672	ADAM10	80.34%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.13%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.02%	94.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.01%	96.95%

Plants that contains it

• Cinnamomum camphora

Cross-Links

• PubChem: 10528184
• NPASS: NPC21324
• ChEMBL: CHEMBL485775
• LOTUS: LTS0041511
• wikiData: Q77515408