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

Details

• Internal ID: df0f148a-c00b-422b-b9e8-660c8cc31a89
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1C)C)C(=O)OC8C(C(C(C(O8)CO)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](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C47H76O17/c1-21-10-15-47(42(58)64-41-36(56)34(54)32(52)26(19-49)61-41)17-16-45(6)23(30(47)22(21)2)8-9-28-44(5)13-12-29(43(3,4)27(44)11-14-46(28,45)7)62-39-37(57)38(24(50)20-59-39)63-40-35(55)33(53)31(51)25(18-48)60-40/h8,21-22,24-41,48-57H,9-20H2,1-7H3/t21-,22+,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,44+,45-,46-,47+/m1/s1
• InChI Key: CUDUIWIKODVGCF-GYJMVIFDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₇
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.50825095 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: 2.40

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	98.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.37%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.90%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	88.72%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.66%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	85.34%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.16%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.53%	97.36%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.38%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.01%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.88%	96.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.15%	97.25%
CHEMBL5028	O14672	ADAM10	81.87%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.70%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.51%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.79%	96.77%

Plants that contains it

• Aralia decaisneana

Cross-Links

• PubChem: 101693894
• LOTUS: LTS0148536
• wikiData: Q104970196