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

Details

• Internal ID: 125791e7-ef06-4a68-9bb6-34cab342f610
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-[[(1R,2R,4S,6R,7S,8R,9S,12R,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)COC(=O)C)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)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)COC(=O)C)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC
• InChI: InChI=1S/C48H78O20/c1-20(18-62-43-40(58)38(56)35(53)30(17-49)64-43)10-13-48(60-7)21(2)33-29(68-48)16-28-26-9-8-24-14-25(51)15-32(47(24,6)27(26)11-12-46(28,33)5)66-45-42(39(57)36(54)31(65-45)19-61-23(4)50)67-44-41(59)37(55)34(52)22(3)63-44/h8,20-22,25-45,49,51-59H,9-19H2,1-7H3/t20-,21+,22+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-/m1/s1
• InChI Key: OAFYYFCLWIEHGB-VVTJSXBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₂₀
• Molecular Weight: 975.10 g/mol
• Exact Mass: 974.50864487 g/mol
• Topological Polar Surface Area (TPSA): 302.00 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	99.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.07%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.36%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.66%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.79%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.58%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.45%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.26%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.78%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.47%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.33%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.80%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	90.23%	92.50%
CHEMBL2581	P07339	Cathepsin D	89.47%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.28%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.43%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.13%	100.00%
CHEMBL5028	O14672	ADAM10	83.59%	97.50%
CHEMBL1871	P10275	Androgen Receptor	83.48%	96.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.79%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.77%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.58%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.53%	91.19%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.52%	98.46%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.36%	85.14%
CHEMBL1914	P06276	Butyrylcholinesterase	80.03%	95.00%

Plants that contains it

• Ruscus aculeatus

Cross-Links

• PubChem: 162852269
• LOTUS: LTS0070378
• wikiData: Q105188648