methyl (1S,4aR,5S,8aR)-5-[(E)-5-hexadecanoyloxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

Details

• Internal ID: 494b24aa-bdc6-4d04-8056-80da65b862ff
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: methyl (1S,4aR,5S,8aR)-5-[(E)-5-hexadecanoyloxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC=C(C)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)OC)C
• InChI: InChI=1S/C37H64O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-34(38)41-29-26-30(2)22-24-32-31(3)23-25-33-36(32,4)27-20-28-37(33,5)35(39)40-6/h26,32-33H,3,7-25,27-29H2,1-2,4-6H3/b30-26+/t32-,33+,36+,37-/m0/s1
• InChI Key: MPVDCZKYHJVWAC-LAETZAJFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₄O₄
• Molecular Weight: 572.90 g/mol
• Exact Mass: 572.48046052 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 12.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.88%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.87%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	93.23%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.13%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.95%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.77%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.68%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.34%	92.86%
CHEMBL2581	P07339	Cathepsin D	91.60%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	91.54%	98.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.34%	82.69%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	90.22%	90.24%
CHEMBL233	P35372	Mu opioid receptor	89.51%	97.93%
CHEMBL4040	P28482	MAP kinase ERK2	89.38%	83.82%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.99%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	88.82%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.06%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.97%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.03%	92.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.94%	95.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.24%	91.81%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.19%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.90%	95.89%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.96%	89.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.00%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.57%	93.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.09%	91.07%

Plants that contains it

• Juniperus communis

Cross-Links

• PubChem: 162890159
• LOTUS: LTS0085289
• wikiData: Q105169771