(2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-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-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 344753d0-4955-4f0d-8ded-792460b0f660
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-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-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)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@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]([C@@H](O8)C)O)O)O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-37(53)35(51)32(48)22(4)56-41)38(33(49)29(17-46)58-42)59-40-36(52)34(50)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44-,45+/m0/s1
• InChI Key: LWMZJBVLZFGRJF-YMUSTUJBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₆
• Molecular Weight: 869.00 g/mol
• Exact Mass: 868.48203620 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 1.90

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	98.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.14%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.31%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.70%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.56%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.93%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.31%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.24%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.25%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.92%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.45%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	86.23%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.51%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.04%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	84.85%	98.10%
CHEMBL1914	P06276	Butyrylcholinesterase	82.90%	95.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.02%	96.61%
CHEMBL2581	P07339	Cathepsin D	81.90%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.63%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.50%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.89%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.80%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.24%	91.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.00%	92.62%

Plants that contains it

• Asparagus setaceus

Cross-Links

• PubChem: 162929502
• LOTUS: LTS0213551
• wikiData: Q105158417