(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2R,4S,5'S,6R,7R,8R,9S,12R,13S,16R)-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,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 167fa708-23d0-4163-8d82-27c550e5c557
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2R,4S,5'S,6R,7R,8R,9S,12R,13S,16R)-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,3S,4S,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)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)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@]19CC[C@H](CO9)CO
• InChI: InChI=1S/C45H72O17/c1-19-30-28(62-45(19)13-8-22(16-46)18-55-45)15-27-25-7-6-23-14-24(9-11-43(23,4)26(25)10-12-44(27,30)5)58-42-39(61-41-36(53)34(51)32(49)21(3)57-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)20(2)56-40/h6,19-22,24-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,22+,24-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36+,37-,38+,39-,40+,41+,42+,43-,44+,45-/m1/s1
• InChI Key: IGGJLWGOQNBJHC-CPRVNHHSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₇
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.47695082 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 0.10

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	98.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.23%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.86%	95.93%
CHEMBL1914	P06276	Butyrylcholinesterase	94.51%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.59%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.32%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.99%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.84%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.72%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.81%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.91%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.01%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.64%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.96%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.61%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.48%	92.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.28%	97.36%
CHEMBL1951	P21397	Monoamine oxidase A	80.95%	91.49%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.89%	93.56%
CHEMBL5028	O14672	ADAM10	80.83%	97.50%

Plants that contains it

• Dioscorea spongiosa

Cross-Links

• PubChem: 162961744
• LOTUS: LTS0079448
• wikiData: Q105112590