(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[(1R)-1-[(3S,8S,9S,10R,13S,14S,16S,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 50a29d56-20eb-4cca-a599-38bfde9b58c4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[(1R)-1-[(3S,8S,9S,10R,13S,14S,16S,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)OC)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)OC)O
• InChI: InChI=1S/C40H66O17/c1-16(26-23(43)13-22-20-7-6-18-12-19(42)8-10-39(18,3)21(20)9-11-40(22,26)4)53-38-35(34(51-5)27(44)17(2)54-38)57-37-33(50)31(48)29(46)25(56-37)15-52-36-32(49)30(47)28(45)24(14-41)55-36/h6,16-17,19-38,41-50H,7-15H2,1-5H3/t16-,17-,19+,20-,21+,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39+,40+/m1/s1
• InChI Key: FJAQGHOBXXUAQL-IVEGDEMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₆O₁₇
• Molecular Weight: 818.90 g/mol
• Exact Mass: 818.43000063 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: -1.10

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	98.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.59%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.24%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.61%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.03%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.02%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.83%	89.00%
CHEMBL1871	P10275	Androgen Receptor	87.73%	96.43%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.38%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.38%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.82%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.31%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.87%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.93%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.90%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.91%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	83.40%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.09%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.62%	93.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.30%	97.36%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.89%	95.83%
CHEMBL5028	O14672	ADAM10	80.76%	97.50%
CHEMBL237	P41145	Kappa opioid receptor	80.61%	98.10%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 14018740
• LOTUS: LTS0184270
• wikiData: Q104995957