2-[[6-[2-[1-[3-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-16-hydroxy-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: 4539ee0c-4a48-451f-9dd4-2ce625b41641
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[[6-[2-[1-[3-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-16-hydroxy-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)CC(C6C(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)O)C)C)C)O)OC)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(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)O)C)C)C)O)OC)O
• InChI: InChI=1S/C54H90O24/c1-21(71-52-48(47(68-9)37(58)23(3)73-52)78-50-43(64)41(62)39(60)33(76-50)20-69-49-42(63)40(61)38(59)32(19-55)75-49)35-30(56)17-29-27-11-10-25-16-26(12-14-53(25,5)28(27)13-15-54(29,35)6)74-34-18-31(66-7)45(24(4)70-34)77-51-44(65)46(67-8)36(57)22(2)72-51/h10,21-24,26-52,55-65H,11-20H2,1-9H3
• InChI Key: CHIRAQOIZROZGK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₀O₂₄
• Molecular Weight: 1123.30 g/mol
• Exact Mass: 1122.58220373 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: -1.20

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	98.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.37%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.77%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.59%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.05%	95.89%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.69%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.40%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	89.37%	94.75%
CHEMBL1914	P06276	Butyrylcholinesterase	88.91%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.86%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.81%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.73%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.85%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.51%	94.00%
CHEMBL1871	P10275	Androgen Receptor	85.55%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.41%	86.33%
CHEMBL4072	P07858	Cathepsin B	85.01%	93.67%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.43%	94.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.15%	96.00%
CHEMBL5028	O14672	ADAM10	82.67%	97.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.79%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.08%	93.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.04%	93.04%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.30%	95.50%

Plants that contains it

• Periploca graeca
• Periploca sepium

Cross-Links

• PubChem: 73015472
• LOTUS: LTS0073483
• wikiData: Q104958856