Butyl 6-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate

Details

• Internal ID: faf32af9-edb0-4e7d-8610-5f489c2e24c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: butyl 6-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate
• SMILES (Canonical): CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC6C7(CCC6(C5C7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C)OC9C(C(C(CO9)O)O)O)O)O
• SMILES (Isomeric): CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC6C7(CCC6(C5C7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C)OC9C(C(C(CO9)O)O)O)O)O
• InChI: InChI=1S/C50H78O18/c1-8-9-18-62-40(60)38-34(56)35(57)39(67-41-36(58)31(53)25(52)22-63-41)43(66-38)65-30-13-14-47(5)27(45(30,2)3)12-15-48(6)28(47)11-10-23-24-19-46(4)16-17-50(24,29(46)20-49(23,48)7)44(61)68-42-37(59)33(55)32(54)26(21-51)64-42/h10,24-39,41-43,51-59H,8-9,11-22H2,1-7H3
• InChI Key: CHUJLJKAFZLYSJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₈O₁₈
• Molecular Weight: 967.10 g/mol
• Exact Mass: 966.51881563 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: 3.50

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	97.83%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.04%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.33%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	93.56%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	88.45%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.19%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.02%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.74%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.08%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.96%	96.61%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.28%	92.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.16%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.07%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.57%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.48%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.47%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.22%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.13%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.97%	95.89%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.74%	80.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.58%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.24%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.14%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.06%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	80.61%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.55%	82.69%

Plants that contains it

• Hebanthe eriantha

Cross-Links

• PubChem: 163083015
• LOTUS: LTS0053700
• wikiData: Q104959310