(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,3'S,4S,5'R,6R,6'R,7S,8R,9S,12S,13R,16S)-3',6'-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]oxy-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: d0c5fe28-bf2a-4f56-99e1-a5791433b99f
• 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,5R,6R)-2-[(1S,2S,3'S,4S,5'R,6R,6'R,7S,8R,9S,12S,13R,16S)-3',6'-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]oxy-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(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1O)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([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](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)O[C@H]1O)O
• InChI: InChI=1S/C44H70O18/c1-17-12-28(47)44(62-38(17)54)18(2)29-26(61-44)14-24-22-7-6-20-13-21(8-10-42(20,4)23(22)9-11-43(24,29)5)57-41-37(60-40-35(53)33(51)30(48)19(3)56-40)36(32(50)27(15-45)58-41)59-39-34(52)31(49)25(46)16-55-39/h6,17-19,21-41,45-54H,7-16H2,1-5H3/t17-,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1
• InChI Key: YGPVRHSBAWKDQT-HQFFYUSISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₀O₁₈
• Molecular Weight: 887.00 g/mol
• Exact Mass: 886.45621538 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 0.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.74%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.00%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.94%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.90%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.85%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	89.31%	94.75%
CHEMBL1914	P06276	Butyrylcholinesterase	89.26%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.02%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.83%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.27%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.97%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.66%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.44%	92.94%
CHEMBL2581	P07339	Cathepsin D	84.33%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.05%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.18%	96.77%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.76%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.41%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.98%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.58%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.41%	91.24%

Plants that contains it

• Solanum anguivi
• Solanum lasiocarpum

Cross-Links

• PubChem: 21603543
• LOTUS: LTS0111291
• wikiData: Q104400567