2-[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 57215c30-7402-48b7-8f5c-a4f89d7d6fdd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)NC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)NC1
• InChI: InChI=1S/C57H93NO26/c1-21-8-13-57(58-16-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)76-54-49(83-51-45(72)40(67)35(62)23(3)75-51)47(39(66)32(19-61)79-54)81-53-48(43(70)37(64)31(18-60)78-53)82-52-46(73)42(69)38(65)33(80-52)20-74-50-44(71)41(68)36(63)30(17-59)77-50/h6,21-23,25-54,58-73H,7-20H2,1-5H3
• InChI Key: RLXGKNZMOLQHJY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₃NO₂₆
• Molecular Weight: 1208.30 g/mol
• Exact Mass: 1207.59858207 g/mol
• Topological Polar Surface Area (TPSA): 417.00 Ų
• XlogP: -2.60

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	99.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.89%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.69%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.65%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.91%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.48%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.76%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.69%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.32%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.82%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.80%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.63%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.53%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.29%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	86.12%	97.79%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.93%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	84.79%	94.75%
CHEMBL2581	P07339	Cathepsin D	83.81%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	82.23%	92.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.15%	97.50%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.06%	96.67%
CHEMBL1914	P06276	Butyrylcholinesterase	81.26%	95.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.83%	92.94%

Plants that contains it

• Solanum laciniatum

Cross-Links

• PubChem: 73796894
• LOTUS: LTS0267516
• wikiData: Q105240582