(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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: dd6b8692-ddf3-4331-a40f-cf37ed18a26c
• 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-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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)OC2C(OC(CC2OC)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)OC7C(C(C(C(O7)C)O)OC)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)OC)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)OC)O
• InChI: InChI=1S/C54H90O23/c1-22(70-52-48(47(67-9)37(57)24(3)72-52)77-50-43(63)41(61)39(59)34(75-50)21-68-49-42(62)40(60)38(58)33(20-55)74-49)29-12-13-30-28-11-10-26-18-27(14-16-53(26,5)31(28)15-17-54(29,30)6)73-35-19-32(65-7)45(25(4)69-35)76-51-44(64)46(66-8)36(56)23(2)71-51/h10,22-25,27-52,55-64H,11-21H2,1-9H3/t22-,23+,24+,25+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47-,48+,49+,50-,51-,52+,53-,54+/m0/s1
• InChI Key: DEZMVCJXFXCWIT-ODMDRRHKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₀O₂₃
• Molecular Weight: 1107.30 g/mol
• Exact Mass: 1106.58728911 g/mol
• Topological Polar Surface Area (TPSA): 322.00 Ų
• XlogP: -0.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.63%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.94%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	95.87%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.71%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.29%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.90%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.96%	94.45%
CHEMBL1871	P10275	Androgen Receptor	90.06%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.41%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.81%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.09%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.91%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.84%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.77%	97.79%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.70%	96.00%
CHEMBL5028	O14672	ADAM10	82.54%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.73%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.71%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.26%	97.14%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 14018734
• LOTUS: LTS0150381
• wikiData: Q104977690