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

Details

• Internal ID: 44af8294-d4c9-482f-a228-8813c7a85924
• 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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)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)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
• InChI: InChI=1S/C52H84O22/c1-47(2)13-15-52(46(66)74-44-40(65)37(62)35(60)28(71-44)21-69-42-39(64)36(61)34(59)27(18-53)70-42)16-14-50(5)23(24(52)17-47)7-8-30-48(3)11-10-31(49(4,22-54)29(48)9-12-51(30,50)6)72-45-41(33(58)26(56)20-68-45)73-43-38(63)32(57)25(55)19-67-43/h7,24-45,53-65H,8-22H2,1-6H3/t24-,25-,26+,27-,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,48+,49+,50-,51-,52-/m1/s1
• InChI Key: XMMANZCROMOYSA-IVOSLWJFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₂
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.54542430 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: -0.70

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	95.79%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.20%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.03%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.18%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.33%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.62%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.68%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.56%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.41%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.14%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.06%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.51%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.08%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.02%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	82.79%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.09%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.90%	98.95%
CHEMBL5028	O14672	ADAM10	81.89%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.37%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.20%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.07%	91.07%

Plants that contains it

• Akebia quinata

Cross-Links

• PubChem: 162951169
• LOTUS: LTS0079770
• wikiData: Q105331216