[(2S,3S,5S)-6-[[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: bf516d41-a75c-4474-9287-db797200fc16
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3S,5S)-6-[[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OS(=O)(=O)O)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2C(O[C@H]([C@H](C2O)O)OCC3[C@H](C([C@@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)OS(=O)(=O)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C48H78O20S/c1-22-30(50)32(52)35(55)40(63-22)66-38-25(20-49)64-39(37(57)34(38)54)62-21-26-31(51)33(53)36(56)41(65-26)67-42(58)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(68-69(59,60)61)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-57H,10-21H2,1-8H3,(H,59,60,61)/t22-,24?,25?,26?,27?,28?,29+,30-,31-,32+,33?,34?,35+,36+,37+,38-,39-,40?,41+,45+,46-,47-,48+/m1/s1
• InChI Key: YAWJHQZYFGHLSY-GAIGUENZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₂₀S
• Molecular Weight: 1007.20 g/mol
• Exact Mass: 1006.48071605 g/mol
• Topological Polar Surface Area (TPSA): 327.00 Ų
• XlogP: 1.50

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	97.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.74%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.00%	95.93%
CHEMBL2581	P07339	Cathepsin D	90.86%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.18%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.90%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.72%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.35%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.87%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.61%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	88.55%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.90%	86.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.00%	95.83%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.65%	96.90%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.05%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.09%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.51%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.25%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.51%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.14%	86.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.07%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.14%	96.61%

Plants that contains it

• Meryta lanceolata

Cross-Links

• PubChem: 162861625
• LOTUS: LTS0077706
• wikiData: Q105345636