1-[(1S,2S,4S,6S,7R,8R,9S,12S,13R,14R,16R)-7-acetyl-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pent-4-en-1-one

Details

• Internal ID: 330ccf33-cc9b-4d46-ba7b-3096644760e7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 1-[(1S,2S,4S,6S,7R,8R,9S,12S,13R,14R,16R)-7-acetyl-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pent-4-en-1-one
• InChI: InChI=1S/C46H70O19/c1-18(16-59-42-38(57)37(56)35(54)29(15-47)63-42)6-9-26(50)40-31(19(2)48)32-28(62-40)14-25-23-8-7-21-12-22(49)13-30(46(21,5)24(23)10-11-45(25,32)4)64-44-41(34(53)27(51)17-60-44)65-43-39(58)36(55)33(52)20(3)61-43/h7,20,22-25,27-44,47,49,51-58H,1,6,8-17H2,2-5H3/t20-,22+,23+,24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46-/m0/s1
• InChI Key: TUQMMTAKBRFAGO-YBIXRZOISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₁₉
• Molecular Weight: 927.00 g/mol
• Exact Mass: 926.45113000 g/mol
• Topological Polar Surface Area (TPSA): 301.00 Ų
• XlogP: -1.50

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	99.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.20%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.32%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.75%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.00%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.74%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	89.97%	92.50%
CHEMBL2581	P07339	Cathepsin D	89.96%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.83%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.76%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.45%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.36%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.16%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.99%	96.00%
CHEMBL5028	O14672	ADAM10	85.80%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.37%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.35%	94.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.30%	89.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.25%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	83.83%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.41%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.14%	93.10%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.00%	92.94%

Plants that contains it

• Dracaena angustifolia

Cross-Links

• PubChem: 44567204
• LOTUS: LTS0132403
• wikiData: Q105264953