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

Details

• Internal ID: e9c623f5-7f1f-4751-8671-90114fd88cf1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1S,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19C(CC(CN9)CO)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(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)C)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@]19[C@H](C[C@H](CN9)CO)O
• InChI: InChI=1S/C45H73NO17/c1-18-30-27(63-45(18)29(49)12-21(16-47)15-46-45)14-26-24-7-6-22-13-23(8-10-43(22,4)25(24)9-11-44(26,30)5)59-42-39(62-41-36(55)34(53)32(51)20(3)58-41)37(56)38(28(17-48)60-42)61-40-35(54)33(52)31(50)19(2)57-40/h6,18-21,23-42,46-56H,7-17H2,1-5H3/t18-,19-,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: VNISUUJOAPABTP-HQYSTUFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₃NO₁₇
• Molecular Weight: 900.10 g/mol
• Exact Mass: 899.48784986 g/mol
• Topological Polar Surface Area (TPSA): 279.00 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%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.25%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.20%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.54%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.03%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.52%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.12%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.39%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.02%	94.00%
CHEMBL1914	P06276	Butyrylcholinesterase	89.34%	95.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.18%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.97%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.85%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.43%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	88.08%	98.10%
CHEMBL2581	P07339	Cathepsin D	87.39%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	84.71%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.54%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.37%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.00%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.69%	96.21%
CHEMBL1871	P10275	Androgen Receptor	81.02%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.99%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.24%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.24%	92.62%

Plants that contains it

• Solanum donianum

Cross-Links

• PubChem: 21636348
• LOTUS: LTS0191835
• wikiData: Q105289657