(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2R,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]oxyoxane-3,4,5-triol

Details

• Internal ID: 120731a2-6748-4b87-b931-fbf3b6fdedcb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2R,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]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)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)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23-,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1
• InChI Key: WXMARHKAXWRNDM-UAODMTKESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₂O₈
• Molecular Weight: 576.80 g/mol
• Exact Mass: 576.36621861 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 4.10

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5880	P60568	Interleukin-2	0.0289 nM	Kd	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.44%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.76%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.99%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.63%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.26%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.76%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.51%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.81%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.48%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.38%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	86.26%	98.10%
CHEMBL5255	O00206	Toll-like receptor 4	85.90%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.63%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.60%	94.08%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.02%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.63%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.19%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.35%	93.56%

Plants that contains it

• Solanum melongena

Cross-Links

• PubChem: 162909232
• LOTUS: LTS0164800
• wikiData: Q105314745