(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-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-6-methyloxane-3,4,5-triol

Details

• Internal ID: 19a874e1-879b-48ca-aa01-c7e461e071cf
• 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,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-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-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@]18CCC(CO8)C
• InChI: InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,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+/m0/s1
• InChI Key: HDXIQHTUNGFJIC-FYWNQNALSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₂
• Molecular Weight: 722.90 g/mol
• Exact Mass: 722.42412741 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 3.00

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	98.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.98%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.65%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.56%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.74%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.36%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.62%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.25%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.06%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.98%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.68%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.24%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	85.85%	92.50%
CHEMBL237	P41145	Kappa opioid receptor	85.14%	98.10%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.35%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.00%	93.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.02%	94.08%
CHEMBL2581	P07339	Cathepsin D	81.83%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.72%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.63%	94.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.44%	97.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.19%	86.92%

Plants that contains it

• Solanum tuberosum

Cross-Links

• PubChem: 101615018
• LOTUS: LTS0207927
• wikiData: Q105026647