(2S,3R,4S,5R,6S)-2-[(2S,3S,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: dbb695a1-4e2a-4a8b-a2bb-aaaf86096a02
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5R,6S)-2-[(2S,3S,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@H]([C@H]([C@H]([C@@H](O7)CO)O)O[C@H]8[C@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1
• InChI: InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44+,45-/m1/s1
• InChI Key: QCTMYNGDIBTNSK-ZHINKDLUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₃NO₁₆
• Molecular Weight: 884.10 g/mol
• Exact Mass: 883.49293524 g/mol
• Topological Polar Surface Area (TPSA): 259.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.54%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.48%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.84%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.84%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.97%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.48%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.09%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.49%	89.05%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.64%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.45%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.22%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.79%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.93%	98.95%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.96%	96.67%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.63%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.98%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	81.86%	98.10%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.84%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.31%	91.24%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.42%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	80.31%	94.75%

Plants that contains it

• Solanum donianum
• Solanum mammosum
• Solanum myriacanthum
• Solanum nigrum
• Solanum robustum
• Solanum sycophanta

Cross-Links

• PubChem: 162980342
• LOTUS: LTS0055821
• wikiData: Q105218586