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

Details

• Internal ID: e02f9c29-bde6-4c37-ac43-ffb530d8177f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-1,5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4(CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)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@]4(CC=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](CO8)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)C)OC1
• InChI: InChI=1S/C51H82O20/c1-21-8-15-51(63-19-21)22(2)32-27(71-51)17-31-49(6)12-9-25-16-26(10-13-48(25,5)30(49)11-14-50(31,32)7)66-47-43(70-46-40(60)37(57)34(54)24(4)65-46)41(61)42(28(18-52)67-47)69-44-38(58)35(55)29(20-62-44)68-45-39(59)36(56)33(53)23(3)64-45/h9,21-24,26-47,52-61H,8,10-20H2,1-7H3/t21-,22+,23+,24+,26+,27+,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41+,42-,43-,44+,45+,46+,47-,48+,49-,50+,51-/m1/s1
• InChI Key: UDDKISCEGDNOLD-KLJGIOLPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₀
• Molecular Weight: 1015.20 g/mol
• Exact Mass: 1014.53994500 g/mol
• Topological Polar Surface Area (TPSA): 295.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.40%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.74%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.11%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.17%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.72%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.15%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.41%	95.50%
CHEMBL2581	P07339	Cathepsin D	87.32%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.45%	91.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.26%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.19%	94.45%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.86%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.67%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.69%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.16%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.11%	97.36%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.63%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.50%	97.25%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.46%	97.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.19%	95.89%
CHEMBL5028	O14672	ADAM10	80.78%	97.50%

Plants that contains it

• Dioscorea pseudojaponica

Cross-Links

• PubChem: 162910701
• LOTUS: LTS0098746
• wikiData: Q105270311