Betulinic acid palmitate

Details

• Internal ID: f778484f-ddcc-4d55-a3a0-2873081dec71
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hexadecanoyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C(=O)O)C(=C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C(=O)O)C(=C)C)C
• InChI: InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-27-28-43(6)36(42(38,4)5)26-29-45(8)37(43)24-23-35-40-34(33(2)3)25-30-46(40,41(48)49)32-31-44(35,45)7/h34-38,40H,2,9-32H2,1,3-8H3,(H,48,49)/t34-,35+,36-,37+,38-,40+,43-,44+,45+,46-/m0/s1
• InChI Key: MWHXKEDEGAOXTB-KUSSNGGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₈O₄
• Molecular Weight: 695.10 g/mol
• Exact Mass: 694.59001097 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 16.10

Synonyms

• AKOS040763079
• 19833-15-9

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	97.43%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	96.22%	97.79%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.48%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.00%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	92.36%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.63%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.52%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	91.52%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.33%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.19%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.06%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.77%	91.19%
CHEMBL4302	P08183	P-glycoprotein 1	89.51%	92.98%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.36%	95.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.34%	97.29%
CHEMBL233	P35372	Mu opioid receptor	89.20%	97.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.85%	96.38%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	88.45%	91.83%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.04%	82.50%
CHEMBL299	P17252	Protein kinase C alpha	87.83%	98.03%
CHEMBL3524	P56524	Histone deacetylase 4	86.88%	92.97%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.19%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.05%	95.50%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.42%	96.09%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.12%	87.16%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.01%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.27%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.50%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.28%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.22%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.83%	94.33%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.28%	96.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.86%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.64%	93.56%

Plants that contains it

• Diploknema butyracea

Cross-Links

• PubChem: 154804605
• LOTUS: LTS0080116
• wikiData: Q105173584