(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 61982908-6cff-494c-b59c-bd43aff03f61
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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(CO8)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](CO8)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/C56H94O28/c1-21(18-74-50-43(69)38(64)36(62)30(15-57)78-50)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)77-51-45(71)40(66)47(32(17-59)80-51)82-53-46(72)41(67)48(83-52-44(70)39(65)37(63)31(16-58)79-52)33(81-53)20-76-49-42(68)35(61)28(60)19-75-49/h21-53,57-73H,5-20H2,1-4H3/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+/m0/s1
• InChI Key: JTPYBOVDHKSQLC-LWJJEENESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₄O₂₈
• Molecular Weight: 1215.30 g/mol
• Exact Mass: 1214.59316234 g/mol
• Topological Polar Surface Area (TPSA): 445.00 Ų
• XlogP: -3.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.94%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.24%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.65%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.54%	97.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.26%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.48%	96.61%
CHEMBL204	P00734	Thrombin	94.23%	96.01%
CHEMBL4581	P52732	Kinesin-like protein 1	93.53%	93.18%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.09%	97.29%
CHEMBL233	P35372	Mu opioid receptor	93.01%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.71%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	91.71%	97.79%
CHEMBL237	P41145	Kappa opioid receptor	91.64%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.48%	89.05%
CHEMBL220	P22303	Acetylcholinesterase	91.26%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.83%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.13%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.84%	96.77%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.13%	98.05%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.06%	95.36%
CHEMBL4302	P08183	P-glycoprotein 1	88.03%	92.98%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.01%	96.47%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	87.93%	87.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.32%	95.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.73%	92.32%
CHEMBL1871	P10275	Androgen Receptor	86.20%	96.43%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.85%	95.58%
CHEMBL206	P03372	Estrogen receptor alpha	85.49%	97.64%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.85%	97.86%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.60%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.11%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.08%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.95%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.62%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.49%	98.46%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.62%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.11%	96.90%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.84%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.82%	92.94%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.61%	80.33%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.33%	96.67%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.25%	92.50%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.03%	92.78%
CHEMBL1914	P06276	Butyrylcholinesterase	80.54%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.04%	97.14%

Plants that contains it

• Asparagus filicinus

Cross-Links

• PubChem: 101688666
• LOTUS: LTS0061364
• wikiData: Q105134922