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

Details

• Internal ID: 17e0755f-bbc7-4817-9eca-a6f9e3626d04
• 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
• InChI: InChI=1S/C58H94O26/c1-53(2)14-16-58(52(74)84-50-44(73)40(69)37(66)30(80-50)23-77-47-42(71)38(67)35(64)28(19-59)78-47)17-15-56(6)24(25(58)18-53)8-9-32-55(5)12-11-33(54(3,4)31(55)10-13-57(32,56)7)81-51-46(83-48-41(70)34(63)26(61)21-75-48)45(27(62)22-76-51)82-49-43(72)39(68)36(65)29(20-60)79-49/h8,25-51,59-73H,9-23H2,1-7H3/t25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46+,47+,48-,49-,50-,51-,55-,56+,57+,58-/m0/s1
• InChI Key: RFXXERXFXNFWNS-WQKQZMRKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₄O₂₆
• Molecular Weight: 1207.30 g/mol
• Exact Mass: 1206.60333310 g/mol
• Topological Polar Surface Area (TPSA): 413.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.31%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.66%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.14%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.39%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.96%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.12%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	87.74%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	87.15%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.02%	95.50%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.88%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.72%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.51%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.77%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.11%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.61%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.30%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.14%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.34%	97.36%
CHEMBL5028	O14672	ADAM10	80.31%	97.50%

Plants that contains it

• Aralia chinensis
• Aralia decaisneana

Cross-Links

• PubChem: 101693302
• LOTUS: LTS0064066
• wikiData: Q105235702