[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate

Details

• Internal ID: de2e36d1-9bc5-465d-bfb1-744535606e66
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC(CC3C2(C4CCC5(C(C4CC3)CC(C5C(C)C(CCC(C)C)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@@H](C[C@H]3[C@]2([C@H]4CC[C@]5([C@H]([C@@H]4CC3)C[C@@H]([C@@H]5[C@H](C)[C@H](CCC(C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C)C)O)O)O)O
• InChI: InChI=1S/C41H70O14/c1-18(2)8-11-27(44)19(3)31-28(53-39-37(50)35(48)33(46)29(54-39)17-51-21(5)42)16-26-24-10-9-22-14-23(43)15-30(41(22,7)25(24)12-13-40(26,31)6)55-38-36(49)34(47)32(45)20(4)52-38/h18-20,22-39,43-50H,8-17H2,1-7H3/t19-,20+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36-,37-,38+,39-,40+,41+/m1/s1
• InChI Key: RBLLNRNEIRIXEX-JQFDXAHESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₀O₁₄
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.47655690 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 2.90

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	99.18%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.45%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.46%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.01%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.55%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.50%	98.05%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	91.82%	99.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.20%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.77%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	90.68%	98.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.19%	96.38%
CHEMBL2581	P07339	Cathepsin D	90.01%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.54%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.46%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.91%	85.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.44%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	86.82%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	86.19%	90.17%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.33%	97.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.25%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.12%	89.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.72%	93.04%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.68%	89.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.44%	95.58%
CHEMBL5255	O00206	Toll-like receptor 4	83.17%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.92%	82.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.70%	92.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.19%	90.71%

Plants that contains it

• Ornithogalum thyrsoides

Cross-Links

• PubChem: 44575748
• LOTUS: LTS0131487
• wikiData: Q105233170