[(2R,3R,4R,5R,6R)-4-hydroxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-2-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate

Details

• Internal ID: c2cf8527-fb87-4e4a-b595-17474a5a0ece
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(2R,3R,4R,5R,6R)-4-hydroxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-2-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
• InChI: InChI=1S/C51H82O26S/c1-19(18-68-45-39(60)37(58)34(55)29(16-52)72-45)9-12-51(64)20(2)32-28(76-51)15-27-25-8-7-23-13-24(71-47-41(62)38(59)35(56)30(17-53)73-47)14-31(50(23,6)26(25)10-11-49(27,32)5)74-48-44(42(63)43(22(4)70-48)77-78(65,66)67)75-46-40(61)36(57)33(54)21(3)69-46/h7,20-22,24-48,52-64H,1,8-18H2,2-6H3,(H,65,66,67)/t20-,21-,22+,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-,51+/m0/s1
• InChI Key: PYJGCZJLSLTJMH-OPAMLRLJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₆S
• Molecular Weight: 1143.20 g/mol
• Exact Mass: 1142.48150389 g/mol
• Topological Polar Surface Area (TPSA): 418.00 Ų
• XlogP: -2.00

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	97.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.26%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	95.94%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.40%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.09%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	92.92%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.80%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.67%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.34%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.69%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.68%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	88.66%	92.50%
CHEMBL2581	P07339	Cathepsin D	88.00%	98.95%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.41%	98.46%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.62%	96.90%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.59%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.57%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.56%	93.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.08%	91.24%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.89%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.62%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.79%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.12%	92.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.80%	100.00%
CHEMBL1871	P10275	Androgen Receptor	81.60%	96.43%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.06%	86.92%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.84%	97.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.64%	86.00%
CHEMBL3401	O75469	Pregnane X receptor	80.63%	94.73%

Plants that contains it

• Ophiopogon jaburan

Cross-Links

• PubChem: 162852096
• LOTUS: LTS0074414
• wikiData: Q105216614