2-[5-Hydroxy-6-(hydroxymethyl)-2-[[10-methoxy-4,6,12,17,17-pentamethyl-8-[2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 4452d5d7-67b7-4341-91e0-7c14169e96e2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-[5-hydroxy-6-(hydroxymethyl)-2-[[10-methoxy-4,6,12,17,17-pentamethyl-8-[2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C55H90O23/c1-23(20-70-46-40(66)38(64)34(60)27(17-56)72-46)15-26-16-24(2)45-51(6)13-14-54-22-53(54)12-11-32(50(4,5)30(53)9-10-31(54)52(51,7)21-55(45,69-8)78-26)75-49-44(77-47-41(67)37(63)33(59)25(3)71-47)43(36(62)29(19-58)74-49)76-48-42(68)39(65)35(61)28(18-57)73-48/h15,24-49,56-68H,9-14,16-22H2,1-8H3
• InChI Key: BUVGMOCIOXOOJE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₀O₂₃
• Molecular Weight: 1119.30 g/mol
• Exact Mass: 1118.58728911 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: 0.80

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	99.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.09%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.89%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.67%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.72%	91.24%
CHEMBL1951	P21397	Monoamine oxidase A	86.57%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.44%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.31%	86.92%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.76%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.51%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.45%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.06%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.87%	97.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.68%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.18%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.76%	93.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.39%	94.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.24%	95.71%
CHEMBL3714531	Q6P988	Palmitoleoyl-protein carboxylesterase NOTUM	82.21%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	82.16%	94.75%
CHEMBL3589	P55263	Adenosine kinase	82.14%	98.05%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.06%	92.88%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.85%	92.94%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.09%	97.36%
CHEMBL2581	P07339	Cathepsin D	80.97%	98.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.17%	95.58%

Plants that contains it

• Paraquilegia microphylla

Cross-Links

• PubChem: 162934471
• LOTUS: LTS0057502
• wikiData: Q104946344