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

Details

• Internal ID: b740d22a-0888-4f8c-84ba-acf31a106cb9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@]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)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)O)C)OC1
• InChI: InChI=1S/C50H80O23/c1-20-7-12-50(65-18-20)21(2)31-27(73-50)14-49(63)25-6-5-22-13-23(8-10-47(22,3)24(25)9-11-48(31,49)4)66-44-39(62)36(59)40(30(17-53)69-44)70-46-42(72-45-38(61)35(58)33(56)28(15-51)67-45)41(34(57)29(16-52)68-46)71-43-37(60)32(55)26(54)19-64-43/h5,20-21,23-46,51-63H,6-19H2,1-4H3/t20-,21+,23+,24+,25-,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-/m1/s1
• InChI Key: BSPJQLDWNQBHGY-WAQVVQPKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀O₂₃
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.50903879 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: -2.40

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	99.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.11%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.28%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.25%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.58%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.55%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.42%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.34%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.03%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.95%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	87.40%	92.50%
CHEMBL1914	P06276	Butyrylcholinesterase	87.22%	95.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.22%	91.24%
CHEMBL2581	P07339	Cathepsin D	85.12%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.43%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.17%	85.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.81%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.77%	92.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.67%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.53%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.02%	94.00%

Plants that contains it

• Polygonatum odoratum
• Polygonatum sibiricum

Cross-Links

• PubChem: 101274439
• LOTUS: LTS0078608
• wikiData: Q104945354