[(1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl hexadecanoate

Details

• Internal ID: 5069a6fe-ffdb-4f14-b41c-8713976dfddb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC1(CCCC2(C1CCC3=CC(CCC32)(C)C=C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC[C@@]1(CCC[C@]2([C@H]1CCC3=C[C@@](CC[C@@H]32)(C)C=C)C)C
• InChI: InChI=1S/C36H62O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-33(37)38-29-35(4)25-20-26-36(5)31-24-27-34(3,7-2)28-30(31)22-23-32(35)36/h7,28,31-32H,2,6,8-27,29H2,1,3-5H3/t31-,32-,34-,35-,36+/m0/s1
• InChI Key: OHTHYVMUIPPBMK-LCOVOGNHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₂
• Molecular Weight: 526.90 g/mol
• Exact Mass: 526.47498122 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 13.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.82%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.71%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.53%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.39%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	91.69%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.59%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.17%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	91.06%	90.17%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.79%	92.86%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	89.67%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.00%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.65%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.33%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.20%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.83%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.99%	91.24%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.97%	97.29%
CHEMBL240	Q12809	HERG	84.80%	89.76%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.36%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.51%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	82.48%	98.03%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.26%	85.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.67%	92.62%
CHEMBL5028	O14672	ADAM10	81.41%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.29%	95.17%
CHEMBL2996	Q05655	Protein kinase C delta	80.90%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.45%	92.94%

Plants that contains it

• Juniperus brevifolia

Cross-Links

• PubChem: 163091764
• LOTUS: LTS0232030
• wikiData: Q105192251