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

Details

• Internal ID: 2ed4525a-aded-4b68-a56d-8fa4bc99ce1f
• 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,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)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)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
• InChI: InChI=1S/C47H76O18/c1-21-10-15-47(41(58)65-40-36(57)33(54)31(52)25(63-40)20-61-38-35(56)32(53)30(51)24(18-48)62-38)17-16-44(5)22(37(47)46(21,7)59)8-9-27-43(4)13-12-28(42(2,3)26(43)11-14-45(27,44)6)64-39-34(55)29(50)23(49)19-60-39/h8,21,23-40,48-57,59H,9-20H2,1-7H3/t21-,23-,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-,37-,38-,39+,40+,43+,44-,45-,46-,47+/m1/s1
• InChI Key: BEMRUONOHRZGOZ-SZHGABKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₈
• Molecular Weight: 929.10 g/mol
• Exact Mass: 928.50316557 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: 0.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.11%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	94.72%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.77%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.76%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.11%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	88.64%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.24%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.21%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.34%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.61%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.82%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.66%	86.92%
CHEMBL5028	O14672	ADAM10	80.67%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.05%	94.45%

Plants that contains it

• Lomelosia rotata

Cross-Links

• PubChem: 102318105
• LOTUS: LTS0124855
• wikiData: Q104933184