(2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: 2251705e-3f08-4dc6-858a-14f3d84ed30f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[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)CO)O)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
• InChI: InChI=1S/C57H96O28/c1-21(19-75-51-44(70)39(65)36(62)30(16-58)79-51)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-52-46(72)41(67)48(32(18-60)81-52)83-54-47(73)42(68)49(84-53-45(71)40(66)37(63)31(17-59)80-53)33(82-54)20-76-50-43(69)38(64)35(61)23(3)77-50/h21-54,58-74H,6-20H2,1-5H3/t21-,22-,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+,51+,52+,53-,54-,55-,56-,57+/m0/s1
• InChI Key: FPJGYWRVZSOVDV-QQXCDQKGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₆O₂₈
• Molecular Weight: 1229.40 g/mol
• Exact Mass: 1228.60881240 g/mol
• Topological Polar Surface Area (TPSA): 445.00 Ų
• XlogP: -3.10

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	98.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.90%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.18%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.69%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.98%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.28%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.79%	89.05%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.53%	98.05%
CHEMBL237	P41145	Kappa opioid receptor	92.28%	98.10%
CHEMBL233	P35372	Mu opioid receptor	91.63%	97.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.24%	97.25%
CHEMBL4581	P52732	Kinesin-like protein 1	91.02%	93.18%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.71%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.62%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.45%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.64%	94.45%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.55%	95.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.75%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	88.55%	98.46%
CHEMBL2996	Q05655	Protein kinase C delta	87.90%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.36%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.21%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.89%	96.47%
CHEMBL4302	P08183	P-glycoprotein 1	85.64%	92.98%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.62%	97.86%
CHEMBL204	P00734	Thrombin	85.51%	96.01%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.34%	92.32%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.26%	97.31%
CHEMBL1871	P10275	Androgen Receptor	84.44%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.18%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.17%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.82%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	83.72%	94.45%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	83.67%	87.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.90%	97.50%
CHEMBL206	P03372	Estrogen receptor alpha	82.43%	97.64%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.28%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.08%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.07%	92.50%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.51%	97.56%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.27%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.26%	92.94%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.75%	91.71%
CHEMBL242	Q92731	Estrogen receptor beta	80.59%	98.35%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.58%	96.77%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.39%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.31%	86.33%

Plants that contains it

• Asparagus filicinus

Cross-Links

• PubChem: 163015892
• LOTUS: LTS0179648
• wikiData: Q104999231