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

Details

• Internal ID: 2cd8caa0-9da4-4dfb-b0a2-d96ff79e81b7
• 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,5S,6R)-2-[(1R,2R,4S,5'R,6R,7S,8S,9S,12R,13R,16S)-2,8-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3(C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)O)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@]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)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)O)C)OC1
• InChI: InChI=1S/C39H62O14/c1-18-8-13-38(48-17-18)20(3)39(47)26(53-38)15-37(46)24-7-6-21-14-22(9-11-35(21,4)23(24)10-12-36(37,39)5)50-34-32(30(44)28(42)25(16-40)51-34)52-33-31(45)29(43)27(41)19(2)49-33/h6,18-20,22-34,40-47H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24-,25-,26+,27+,28-,29-,30+,31-,32-,33+,34-,35+,36+,37-,38-,39-/m1/s1
• InChI Key: DGFVATVOFRGGFO-VAMMZSNPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₄
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.41395665 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 0.70

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	98.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.94%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.34%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.39%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.38%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.26%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.18%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.87%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.11%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.11%	95.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.30%	97.53%
CHEMBL5255	O00206	Toll-like receptor 4	87.03%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.12%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.71%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.59%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.79%	96.61%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.48%	95.71%
CHEMBL2581	P07339	Cathepsin D	83.42%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.70%	94.23%
CHEMBL259	P32245	Melanocortin receptor 4	81.48%	95.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.08%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.39%	91.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.12%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	80.06%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.00%	91.07%

Plants that contains it

• Ophiopogon japonicus

Cross-Links

• PubChem: 162899089
• LOTUS: LTS0067364
• wikiData: Q104978649