(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-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'-oxane]-16-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 1f0f1333-b127-4060-bd38-79f4d75b8e18
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-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'-oxane]-16-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
• 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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C45H72O17/c1-19-8-13-45(56-17-19)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)58-42-39(61-41-38(54)34(50)31(47)21(3)57-41)36(52)33(49)29(60-42)18-55-40-37(53)35(51)32(48)28(16-46)59-40/h6,19-21,23-42,46-54H,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: QIBUEZBATOEZPY-JPHOUZCVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₇
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.47695082 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 0.80

Synonyms

• HY-N12002
• CS-0890572

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	98.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.69%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.20%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.50%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.56%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.27%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.29%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.62%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.29%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.72%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.29%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.17%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	87.88%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.83%	95.89%
CHEMBL1914	P06276	Butyrylcholinesterase	87.21%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.88%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.12%	93.04%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.81%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.57%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.35%	86.92%
CHEMBL237	P41145	Kappa opioid receptor	81.73%	98.10%
CHEMBL2581	P07339	Cathepsin D	81.52%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.30%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.77%	94.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.31%	97.50%
CHEMBL5957	P21589	5'-nucleotidase	80.30%	97.78%

Plants that contains it

• Clintonia udensis
• Lilium candidum

Cross-Links

• PubChem: 10557611
• LOTUS: LTS0071908
• wikiData: Q105221295