[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3'-[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy-4',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: b899f888-07a1-4897-8823-ee3e48802e52
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3'-[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy-4',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC18C(C(C(=C)CO8)O)OC9C(C(C(=O)C(O9)C)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=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)O[C@]18[C@@H]([C@H](C(=C)CO8)O)O[C@H]9[C@@H]([C@H](C(=O)[C@H](O9)C)O)O
• InChI: InChI=1S/C50H72O21/c1-19-17-62-50(44(35(19)56)70-45-39(60)38(59)36(57)21(3)63-45)20(2)34-32(71-50)16-30-28-11-10-26-14-27(54)15-33(49(26,9)29(28)12-13-48(30,34)8)68-46-41(37(58)31(55)18-61-46)69-47-43(67-25(7)53)42(66-24(6)52)40(22(4)64-47)65-23(5)51/h10,20-22,27-35,37-47,54-56,58-60H,1,11-18H2,2-9H3/t20-,21+,22-,27+,28+,29-,30-,31-,32-,33+,34-,35-,37-,38-,39+,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-/m0/s1
• InChI Key: JSWNYMYOFCTRDA-HJVHPHBZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₂O₂₁
• Molecular Weight: 1009.10 g/mol
• Exact Mass: 1008.45660930 g/mol
• Topological Polar Surface Area (TPSA): 291.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.57%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.24%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.00%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.75%	94.45%
CHEMBL204	P00734	Thrombin	92.28%	96.01%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.92%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.87%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.99%	85.14%
CHEMBL332	P03956	Matrix metalloproteinase-1	90.88%	94.50%
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.00%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	88.72%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.55%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.07%	95.93%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.85%	97.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.05%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.90%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.84%	92.88%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.78%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	82.94%	94.73%
CHEMBL1871	P10275	Androgen Receptor	82.49%	96.43%
CHEMBL5028	O14672	ADAM10	81.43%	97.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.19%	95.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.90%	95.71%

Plants that contains it

• Ruscus aculeatus

Cross-Links

• PubChem: 162847192
• LOTUS: LTS0101120
• wikiData: Q105134622