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

Details

• Internal ID: 9c897ee0-8f8f-464c-b320-2b15121e8759
• 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)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)C)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]3CCC5[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)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)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/C56H94O27/c1-21(19-73-49-42(68)40(66)37(63)31(16-57)77-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)76-53-48(82-51-43(69)39(65)35(61)23(3)75-51)44(70)46(33(18-59)79-53)80-52-45(71)47(38(64)32(17-58)78-52)81-50-41(67)36(62)29(60)20-74-50/h21-53,57-72H,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-/m1/s1
• InChI Key: GSEZEQCURJEOHO-BFKSSZHFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₄O₂₇
• Molecular Weight: 1199.30 g/mol
• Exact Mass: 1198.59824772 g/mol
• Topological Polar Surface Area (TPSA): 425.00 Ų
• XlogP: -2.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.19%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.03%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.02%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.69%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.24%	96.61%
CHEMBL233	P35372	Mu opioid receptor	93.61%	97.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.34%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.27%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	91.47%	98.10%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.39%	95.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.97%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.54%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.27%	98.05%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	90.16%	97.86%
CHEMBL204	P00734	Thrombin	89.96%	96.01%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.52%	89.05%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.52%	96.21%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.16%	95.58%
CHEMBL4302	P08183	P-glycoprotein 1	88.55%	92.98%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.81%	95.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.65%	97.31%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	87.16%	92.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.99%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	86.91%	93.18%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.67%	92.94%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.40%	98.46%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	86.16%	87.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.86%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.58%	92.88%
CHEMBL206	P03372	Estrogen receptor alpha	84.94%	97.64%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.86%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.82%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.65%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.39%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.52%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.04%	95.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.76%	92.32%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.63%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.63%	91.71%
CHEMBL2996	Q05655	Protein kinase C delta	81.83%	97.79%
CHEMBL1914	P06276	Butyrylcholinesterase	81.73%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.29%	94.75%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.03%	80.33%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.79%	96.67%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.78%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.76%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.30%	92.50%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.18%	92.50%

Plants that contains it

• Chlorophytum borivilianum

Cross-Links

• PubChem: 102034151
• LOTUS: LTS0082648
• wikiData: Q104400311