Butyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

Details

• Internal ID: 94f61f34-04b8-4b49-b748-1fa6f9571675
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: butyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• SMILES (Canonical): CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
• InChI: InChI=1S/C52H84O19/c1-9-10-21-65-42(63)41-38(61)40(69-43-36(59)34(57)32(55)27(23-53)66-43)39(62)45(70-41)68-31-14-15-49(6)29(48(31,4)5)13-16-51(8)30(49)12-11-25-26-22-47(2,3)17-19-52(26,20-18-50(25,51)7)46(64)71-44-37(60)35(58)33(56)28(24-54)67-44/h11,26-41,43-45,53-62H,9-10,12-24H2,1-8H3
• InChI Key: MGYFZCUYTCZBNN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₁₉
• Molecular Weight: 1013.20 g/mol
• Exact Mass: 1012.56068045 g/mol
• Topological Polar Surface Area (TPSA): 301.00 Ų
• XlogP: 4.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.71%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.55%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.48%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.44%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.02%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.10%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.66%	86.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.40%	91.81%
CHEMBL5255	O00206	Toll-like receptor 4	88.00%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	87.97%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.67%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.29%	95.50%
CHEMBL4302	P08183	P-glycoprotein 1	84.15%	92.98%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.09%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.90%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.90%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.49%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.26%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.22%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.35%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.90%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.44%	89.00%

Plants that contains it

• Calendula officinalis

Cross-Links

• PubChem: 162913954
• LOTUS: LTS0075780
• wikiData: Q105163652