[(1S,2R,5S,10S,14R,15S)-14-[(2R)-7-formyloxy-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] (11E,13E)-hexadeca-11,13,15-trienoate

Details

• Internal ID: 42b3ced5-69a6-400d-a4b0-fec8fad90b0f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(1S,2R,5S,10S,14R,15S)-14-[(2R)-7-formyloxy-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] (11E,13E)-hexadeca-11,13,15-trienoate
• SMILES (Canonical): CC1CCC2C(CCCC1C(C)CCCC(C)COC=O)CC=C3C2(CCC(C3)OC(=O)CCCCCCCCCC=CC=CC=C)C
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@@H](CCC[C@@H]1[C@H](C)CCCC(C)COC=O)CC=C3[C@@]2(CC[C@@H](C3)OC(=O)CCCCCCCCC/C=C/C=C/C=C)C
• InChI: InChI=1S/C44H72O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-43(46)48-40-30-31-44(5)39(32-40)28-27-38-23-20-24-41(37(4)26-29-42(38)44)36(3)22-19-21-35(2)33-47-34-45/h6-10,28,34-38,40-42H,1,11-27,29-33H2,2-5H3/b8-7+,10-9+/t35?,36-,37+,38+,40+,41-,42+,44+/m1/s1
• InChI Key: NDPFVEZMSKKXFN-OIHKQSEVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₂O₄
• Molecular Weight: 665.00 g/mol
• Exact Mass: 664.54306077 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 14.90

Synonyms

There are no found synonyms.

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	99.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.54%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.12%	95.71%
CHEMBL226	P30542	Adenosine A1 receptor	92.46%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.45%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	91.35%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.21%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.86%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	89.79%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.93%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.62%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.04%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.85%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.49%	100.00%
CHEMBL325	Q13547	Histone deacetylase 1	86.34%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.93%	97.09%
CHEMBL233	P35372	Mu opioid receptor	84.86%	97.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.74%	90.71%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.43%	97.50%
CHEMBL5028	O14672	ADAM10	84.13%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.92%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.72%	91.07%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.48%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.17%	86.33%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.27%	92.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.22%	94.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.50%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.45%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.31%	96.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.93%	86.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.76%	90.08%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.72%	97.53%

Plants that contains it

• Artemisia scoparia

Cross-Links

• PubChem: 101712356
• LOTUS: LTS0219490
• wikiData: Q105177660