[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 702ad036-a5af-408e-8942-d563c26afb1c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)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)CO)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O
• InChI: InChI=1S/C53H86O23/c1-22-10-15-53(47(67)76-46-41(37(64)34(61)27(19-55)72-46)75-43-38(65)35(62)31(58)23(2)70-43)17-16-50(5)24(42(53)52(22,7)68)8-9-29-48(3)13-12-30(49(4,21-56)28(48)11-14-51(29,50)6)73-45-40(32(59)25(57)20-69-45)74-44-39(66)36(63)33(60)26(18-54)71-44/h8,22-23,25-46,54-66,68H,9-21H2,1-7H3/t22-,23+,25+,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46+,48+,49+,50-,51-,52-,53+/m1/s1
• InChI Key: ZCXKTPCQOYPDQJ-JHYVCMLDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₃
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.55598899 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: -1.30

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
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.91%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.26%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.65%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.02%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	87.98%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.71%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.65%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.21%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.06%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.23%	100.00%
CHEMBL5028	O14672	ADAM10	83.17%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.94%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.74%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.55%	96.90%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.47%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.32%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.39%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.27%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.17%	95.50%

Plants that contains it

• Ilex pernyi

Cross-Links

• PubChem: 42643064
• LOTUS: LTS0063836
• wikiData: Q105371779