[(3S,5S,6S,8S,9S,10R,13S,14S,16S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-ethyl-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] (4S)-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

Details

• Internal ID: b206fe9a-54d5-49dd-8c52-42b0ae8d06f0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(3S,5S,6S,8S,9S,10R,13S,14S,16S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-ethyl-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] (4S)-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
• SMILES (Canonical): CCC1C(CC2C1(CCC3C2CC(C4(C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O)C)O)O)C)OC(=O)CCC(C)COC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@]4([C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)C)O)O)C)OC(=O)CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C45H76O20/c1-6-23-26(62-30(49)8-7-19(2)18-59-40-36(55)34(53)32(51)27(16-46)63-40)14-25-22-13-29(48)45(58)15-21(9-12-44(45,5)24(22)10-11-43(23,25)4)61-42-38(57)35(54)39(28(17-47)64-42)65-41-37(56)33(52)31(50)20(3)60-41/h19-29,31-42,46-48,50-58H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24-,25-,26-,27+,28+,29-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42+,43+,44+,45+/m0/s1
• InChI Key: SXROYBYQKBRRSB-FIWHLXLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₆O₂₀
• Molecular Weight: 937.10 g/mol
• Exact Mass: 936.49299481 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -1.10

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	99.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.24%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	96.58%	96.21%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.95%	96.61%
CHEMBL206	P03372	Estrogen receptor alpha	95.15%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.07%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	92.88%	92.98%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.72%	95.71%
CHEMBL226	P30542	Adenosine A1 receptor	92.64%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	91.52%	92.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.26%	89.05%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.71%	97.29%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.67%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.44%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.99%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.64%	94.45%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	88.96%	98.46%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.88%	96.38%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.43%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.54%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.66%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.46%	95.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.44%	98.05%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.20%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.94%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.85%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.84%	93.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.62%	82.50%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	83.31%	99.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.11%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.10%	89.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.09%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.51%	96.90%
CHEMBL221	P23219	Cyclooxygenase-1	81.58%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.14%	94.33%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.92%	95.36%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.69%	92.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.41%	95.89%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.39%	97.86%

Plants that contains it

• Allium tuberosum

Cross-Links

• PubChem: 101269303
• LOTUS: LTS0129143
• wikiData: Q105263291