(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 385e593b-06f9-41db-a5d7-d304e83e2336
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)OC
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)OC
• InChI: InChI=1S/C46H76O19/c1-19(18-59-43-40(37(55)34(52)29(17-48)62-43)64-41-38(56)35(53)32(50)21(3)60-41)9-12-46(58-6)20(2)31-27(65-46)15-26-24-8-7-22-13-23(49)14-30(45(22,5)25(24)10-11-44(26,31)4)63-42-39(57)36(54)33(51)28(16-47)61-42/h7,19-21,23-43,47-57H,8-18H2,1-6H3/t19-,20+,21+,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43-,44+,45+,46+/m1/s1
• InChI Key: AVEBJFCODIGWGF-TYADXQQISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₆O₁₉
• Molecular Weight: 933.10 g/mol
• Exact Mass: 932.49808019 g/mol
• Topological Polar Surface Area (TPSA): 296.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.16%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.11%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.33%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.65%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.77%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.44%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.69%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	89.28%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.26%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.21%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.99%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.20%	96.61%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.07%	98.46%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.00%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.75%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.96%	96.00%
CHEMBL1871	P10275	Androgen Receptor	83.32%	96.43%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.19%	98.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.74%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.67%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.04%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.02%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.24%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.16%	92.50%

Plants that contains it

• Allium ascalonicum

Cross-Links

• PubChem: 163085299
• LOTUS: LTS0157621
• wikiData: Q104919396