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

Details

• Internal ID: 8f48b7b5-587f-4c45-86af-ddff270e2939
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3S,4S,5S,6R)-2-[(1R,2S,3'S,4S,5'S,6S,7S,8S,9S,12S,13R,16S)-3',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CC(C2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)C7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1)O
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C)OC1)O
• InChI: InChI=1S/C44H70O17/c1-18-12-28(47)44(56-16-18)20(3)43(54)29(61-44)14-25-23-7-6-22-13-21(8-10-41(22,4)24(23)9-11-42(25,43)5)36-38(60-40-35(53)33(51)30(48)19(2)57-40)37(32(50)27(15-45)58-36)59-39-34(52)31(49)26(46)17-55-39/h6,18-21,23-40,45-54H,7-17H2,1-5H3/t18-,19-,20-,21-,23+,24-,25-,26+,27+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43+,44-/m0/s1
• InChI Key: WOZRNTKZPORAKW-ZOIRUQMTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₀O₁₇
• Molecular Weight: 871.00 g/mol
• Exact Mass: 870.46130076 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: -0.30

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	98.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.93%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	95.37%	95.00%
CHEMBL226	P30542	Adenosine A1 receptor	95.31%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.10%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.79%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.45%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.69%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.18%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.09%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	90.07%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.81%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.79%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.89%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.23%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.21%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.10%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.84%	95.89%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.71%	97.53%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.65%	95.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.39%	89.67%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.82%	94.23%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.68%	92.88%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.82%	94.08%
CHEMBL1871	P10275	Androgen Receptor	80.79%	96.43%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.24%	97.28%

Plants that contains it

• Solanum myriacanthum

Cross-Links

• PubChem: 100933836
• LOTUS: LTS0073445
• wikiData: Q105309762