(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 80600a8d-6050-42ec-ae3c-3941ef81a026
• 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,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(CO9)CO
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[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)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@H](CO9)CO
• InChI: InChI=1S/C45H72O18/c1-19-30-27(63-45(19)12-7-21(15-46)18-56-45)14-26-24-6-5-22-13-23(8-10-43(22,3)25(24)9-11-44(26,30)4)58-42-39(62-40-35(53)33(51)31(49)20(2)57-40)37(55)38(29(17-48)60-42)61-41-36(54)34(52)32(50)28(16-47)59-41/h5,19-21,23-42,46-55H,6-18H2,1-4H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1
• InChI Key: QRLWKKCBBDAJID-WUTVBGSCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₈
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.47186544 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: -0.40

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	98.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.30%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.90%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.59%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.52%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	90.86%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.81%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.46%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.13%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.50%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.06%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.15%	89.05%
CHEMBL2581	P07339	Cathepsin D	86.62%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.64%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.25%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.92%	93.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.59%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.13%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.25%	91.24%
CHEMBL237	P41145	Kappa opioid receptor	81.02%	98.10%
CHEMBL5028	O14672	ADAM10	80.83%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.39%	94.45%

Plants that contains it

• Lilium candidum
• Lilium longiflorum

Cross-Links

• PubChem: 90146126
• LOTUS: LTS0093993
• wikiData: Q105226476