[5-hydroxy-2-[6-[[17-[1-[5-hydroxy-4-methoxy-6-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate

Details

• Internal ID: 2a683910-8b8d-4f3d-8465-9fbe76329f06
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [5-hydroxy-2-[6-[[17-[1-[5-hydroxy-4-methoxy-6-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)OC(=O)C)OC)C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)OC(=O)C)OC)C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC)O
• InChI: InChI=1S/C56H92O24/c1-23(72-53-50(48(69-10)39(60)24(2)73-53)80-52-45(66)43(64)41(62)36(78-52)22-70-51-44(65)42(63)40(61)35(21-57)77-51)31-13-14-32-30-12-11-28-19-29(15-17-55(28,6)33(30)16-18-56(31,32)7)76-37-20-34(67-8)46(26(4)71-37)79-54-49(75-27(5)58)47(68-9)38(59)25(3)74-54/h11,23-26,29-54,57,59-66H,12-22H2,1-10H3
• InChI Key: NTPFJHABFWFHMU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₂O₂₄
• Molecular Weight: 1149.30 g/mol
• Exact Mass: 1148.59785380 g/mol
• Topological Polar Surface Area (TPSA): 328.00 Ų
• XlogP: 0.50

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	99.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.66%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	97.57%	95.89%
CHEMBL2581	P07339	Cathepsin D	95.34%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.26%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.91%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.51%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.70%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.48%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.01%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.57%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.46%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.92%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.71%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.56%	95.89%
CHEMBL5028	O14672	ADAM10	85.46%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.41%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.89%	99.17%
CHEMBL1871	P10275	Androgen Receptor	84.39%	96.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.68%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.00%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.98%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.66%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.12%	93.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.06%	89.50%
CHEMBL1937	Q92769	Histone deacetylase 2	81.04%	94.75%

Plants that contains it

• Periploca graeca
• Periploca sepium

Cross-Links

• PubChem: 14018736
• LOTUS: LTS0104208
• wikiData: Q105185567