(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7S,8R,11R,12S,15R,16R)-15-[(2R,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 8883a2f5-dc84-47fc-8595-2aee94a6133c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7S,8R,11R,12S,15R,16R)-15-[(2R,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CC1C(C(C(O1)OC)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C
• SMILES (Isomeric): CC(=C[C@@H]1[C@H]([C@@H]([C@@H](O1)OC)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C
• InChI: InChI=1S/C37H60O10/c1-19(2)15-21-27(40)26(31(44-6)45-21)20-9-11-35(5)24-8-7-23-33(3,18-39)25(47-32-30(43)29(42)28(41)22(16-38)46-32)10-12-36(23)17-37(24,36)14-13-34(20,35)4/h15,20-32,38-43H,7-14,16-18H2,1-6H3/t20-,21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-,34-,35+,36-,37+/m1/s1
• InChI Key: BOECQQUDFVMJFS-BSRPRUHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₁₀
• Molecular Weight: 664.90 g/mol
• Exact Mass: 664.41864811 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 4.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.41%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.14%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.10%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.95%	97.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.69%	97.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.68%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.50%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	88.49%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.46%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.94%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.48%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.80%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.84%	86.33%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.63%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.84%	97.53%
CHEMBL2581	P07339	Cathepsin D	84.63%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.77%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.27%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.91%	96.21%
CHEMBL233	P35372	Mu opioid receptor	81.52%	97.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.40%	92.86%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.20%	91.03%
CHEMBL5255	O00206	Toll-like receptor 4	81.05%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.02%	95.83%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.96%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.18%	89.00%

Plants that contains it

• Thalictrum squarrosum

Cross-Links

• PubChem: 162847853
• LOTUS: LTS0128415
• wikiData: Q104939185