Hopenyl Palmitate

Details

• Internal ID: 6c065ec8-6774-43e2-96b5-a59b15590ab1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Hopanoids
• IUPAC Name: [(3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5(CCC(C5CCC4(C3(CCC2C1(C)C)C)C)C(=C)C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CCC4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C(=C)C)C)C
• InChI: InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-41(47)48-40-29-31-44(7)37(42(40,4)5)28-33-46(9)39(44)25-24-38-43(6)30-26-35(34(2)3)36(43)27-32-45(38,46)8/h35-40H,2,10-33H2,1,3-9H3/t35-,36+,37+,38?,39-,40+,43+,44+,45-,46-/m1/s1
• InChI Key: HABFHSNAEWDJCC-CBFBYORPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₈₀O₂
• Molecular Weight: 665.10 g/mol
• Exact Mass: 664.61583179 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 17.80

Synonyms

• RefChem:146820
• ((3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta(a)chrysen-9-yl) hexadecanoate
• CHEMBL507015

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	98.31%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.39%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	95.48%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	94.62%	98.03%
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL240	Q12809	HERG	94.08%	89.76%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.15%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	92.97%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.94%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.34%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.84%	97.29%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.94%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.52%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.01%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.89%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	87.68%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.69%	92.62%
CHEMBL233	P35372	Mu opioid receptor	86.15%	97.93%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.45%	82.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.45%	95.50%
CHEMBL4302	P08183	P-glycoprotein 1	85.08%	92.98%
CHEMBL3524	P56524	Histone deacetylase 4	84.23%	92.97%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.30%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.78%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.56%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	82.37%	90.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.74%	89.05%
CHEMBL1871	P10275	Androgen Receptor	81.45%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.27%	96.61%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.04%	96.25%

Plants that contains it

• Brachylaena ramiflora

Cross-Links

• PubChem: 44575981
• LOTUS: LTS0136204
• wikiData: Q105024764