(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[(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-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 597c0d97-3842-46b2-810e-d802b02172f0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[(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-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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)OC8C(C(C(C(O8)C)O)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[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)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/C45H72O18/c1-17-13-28(47)45(63-39(17)55)18(2)29-26(62-45)15-25-23-8-7-21-14-22(9-11-43(21,5)24(23)10-12-44(25,29)6)58-42-38(61-41-35(53)33(51)31(49)20(4)57-41)36(54)37(27(16-46)59-42)60-40-34(52)32(50)30(48)19(3)56-40/h7,17-20,22-42,46-55H,8-16H2,1-6H3/t17-,18+,19+,20+,22+,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: SCEKBVUERPJRNS-GDVAPLMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₈
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.47186544 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: -0.20

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	98.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.60%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.02%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.86%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.15%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.16%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.84%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.71%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.32%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	88.15%	94.75%
CHEMBL1914	P06276	Butyrylcholinesterase	87.61%	95.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.52%	89.05%
CHEMBL1871	P10275	Androgen Receptor	84.08%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.78%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.28%	96.61%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.55%	94.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.41%	97.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.75%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.67%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.65%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.59%	92.94%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.03%	97.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.64%	92.50%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.43%	86.00%
CHEMBL2581	P07339	Cathepsin D	80.01%	98.95%

Plants that contains it

• Solanum lasiocarpum

Cross-Links

• PubChem: 101838956
• LOTUS: LTS0158876
• wikiData: Q105250060