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

Details

• Internal ID: 04291ef0-fc0c-4aa6-bfb3-9386c4efdb17
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2(CCC(CO2)CO)OC3C1(C4(CCC5C(C4C3)CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)O
• SMILES (Isomeric): C[C@@H]1[C@@]2(CC[C@H](CO2)CO)O[C@@H]3[C@]1([C@]4(CC[C@H]5[C@H]([C@@H]4C3)CC=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)O
• InChI: InChI=1S/C33H52O10/c1-17-32(11-6-18(14-34)16-40-32)43-25-13-23-21-5-4-19-12-20(41-29-28(38)27(37)26(36)24(15-35)42-29)7-9-30(19,2)22(21)8-10-31(23,3)33(17,25)39/h4,17-18,20-29,34-39H,5-16H2,1-3H3/t17-,18+,20+,21-,22+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-/m1/s1
• InChI Key: UZOGNVFGXFVFGW-SSJWLQQPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₂O₁₀
• Molecular Weight: 608.80 g/mol
• Exact Mass: 608.35604785 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 1.60

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	98.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.63%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.50%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.16%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.06%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.95%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.58%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.50%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.68%	94.23%
CHEMBL1951	P21397	Monoamine oxidase A	87.32%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	86.43%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.40%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.45%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.78%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	84.69%	97.79%
CHEMBL1914	P06276	Butyrylcholinesterase	83.72%	95.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.67%	94.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.00%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.97%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.60%	93.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.36%	97.53%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.23%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.85%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.45%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.40%	95.56%

Plants that contains it

• Smilax menispermoidea

Cross-Links

• PubChem: 101677503
• LOTUS: LTS0131007
• wikiData: Q105282363