[4-Hydroxy-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate

Details

• Internal ID: 375fbf1f-b685-40e3-9362-855e074be3e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [4-hydroxy-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C(C)(C)O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C(C)(C)O)C
• InChI: InChI=1S/C46H82O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(48)50-38-28-30-43(6)35(41(38,2)3)27-31-45(8)36(43)25-24-34-40-33(42(4,5)49)26-29-44(40,7)37(47)32-46(34,45)9/h33-38,40,47,49H,10-32H2,1-9H3
• InChI Key: LQEFSCNTMLXCIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₈₂O₄
• Molecular Weight: 699.10 g/mol
• Exact Mass: 698.62131109 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 14.70

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	98.64%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.43%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	97.44%	97.79%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.43%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.50%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.27%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.12%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.40%	82.69%
CHEMBL4040	P28482	MAP kinase ERK2	91.31%	83.82%
CHEMBL5255	O00206	Toll-like receptor 4	90.74%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.65%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.46%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.32%	97.29%
CHEMBL1871	P10275	Androgen Receptor	89.92%	96.43%
CHEMBL299	P17252	Protein kinase C alpha	89.91%	98.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.99%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.49%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.44%	96.61%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	86.05%	87.16%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.54%	82.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.31%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.67%	100.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.31%	96.25%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	83.12%	91.83%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.63%	85.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.52%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.47%	93.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.34%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.19%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.65%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.48%	86.33%
CHEMBL5028	O14672	ADAM10	80.68%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.16%	97.50%

Plants that contains it

• Arnica lonchophylla

Cross-Links

• PubChem: 162905042
• LOTUS: LTS0157075
• wikiData: Q105155489