2-[5-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: e14c7a31-22ef-4100-90fc-69575b76a7ad
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C57H94O27/c1-22(20-74-51-42(68)39(65)41(67)49(72-6)83-51)10-15-57(73-7)23(2)34-31(84-57)17-29-27-9-8-25-16-26(11-13-55(25,4)28(27)12-14-56(29,34)5)77-54-48(82-52-43(69)38(64)35(61)24(3)76-52)44(70)46(33(19-59)79-54)80-53-45(71)47(37(63)32(18-58)78-53)81-50-40(66)36(62)30(60)21-75-50/h8,22-24,26-54,58-71H,9-21H2,1-7H3
• InChI Key: NJZWMDVWKHXLNQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₄O₂₇
• Molecular Weight: 1211.30 g/mol
• Exact Mass: 1210.59824772 g/mol
• Topological Polar Surface Area (TPSA): 403.00 Ų
• XlogP: -2.70

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	99.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.16%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.63%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.64%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.42%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.54%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.38%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	91.41%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.66%	95.89%
CHEMBL2581	P07339	Cathepsin D	90.43%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.07%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.89%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.76%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.43%	92.88%
CHEMBL1937	Q92769	Histone deacetylase 2	87.97%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.45%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.12%	89.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.70%	92.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.73%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	84.77%	94.73%
CHEMBL1871	P10275	Androgen Receptor	83.94%	96.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.78%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.66%	97.29%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.31%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.01%	91.24%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	82.87%	87.38%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.83%	98.46%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.80%	92.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.60%	94.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.46%	94.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.29%	93.18%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.96%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.73%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.69%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	80.41%	97.79%
CHEMBL5028	O14672	ADAM10	80.29%	97.50%

Plants that contains it

• Balanites aegyptiaca

Cross-Links

• PubChem: 162849960
• LOTUS: LTS0067046
• wikiData: Q104667794