[(3S,6R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R,3R,6S,7S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] acetate

Details

• Internal ID: 70528fbd-2dbf-4318-85ae-14ebf55f00d6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [(3S,6R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R,3R,6S,7S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] acetate
• SMILES (Canonical): CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)OC(=O)C)C3C(CC4(C3(CCC56C4CCC7C5(C6)CCC(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)C)C)O
• SMILES (Isomeric): C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)OC(=O)C)[C@H]3[C@H](C[C@@]4([C@@]3(CC[C@@]56[C@H]4CC[C@@H]7[C@]5(C6)CC[C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O
• InChI: InChI=1S/C50H84O21/c1-22(8-11-30(65-23(2)55)45(3,4)71-44-40(64)37(61)41(27(19-53)68-44)70-43-39(63)36(60)34(58)26(18-52)67-43)32-24(56)16-48(7)29-10-9-28-46(5,21-54)31(69-42-38(62)35(59)33(57)25(17-51)66-42)12-13-49(28)20-50(29,49)15-14-47(32,48)6/h22,24-44,51-54,56-64H,8-21H2,1-7H3/t22-,24+,25-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,46-,47-,48+,49-,50-/m1/s1
• InChI Key: ZBBSKKFAQVMQMJ-OGULTHCQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₄O₂₁
• Molecular Weight: 1021.20 g/mol
• Exact Mass: 1020.55050968 g/mol
• Topological Polar Surface Area (TPSA): 345.00 Ų
• XlogP: 0.00

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	99.58%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.55%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.86%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.12%	96.61%
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.98%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.87%	89.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.13%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	91.58%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.72%	98.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.51%	97.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.83%	91.24%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.73%	97.29%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	89.15%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	88.64%	95.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.52%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	88.52%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.04%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.65%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.85%	82.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.45%	97.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.98%	89.34%
CHEMBL237	P41145	Kappa opioid receptor	85.78%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.66%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	85.44%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.78%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.63%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.26%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.06%	95.50%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.65%	92.78%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.90%	92.86%
CHEMBL340	P08684	Cytochrome P450 3A4	82.64%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.05%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.81%	93.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.62%	92.88%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.90%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.34%	96.90%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.01%	92.62%

Plants that contains it

• Thalictrum fortunei

Cross-Links

• PubChem: 162912871
• LOTUS: LTS0001694
• wikiData: Q104938068