6-O-(3,4,5-Trihydroxybenzoyl)-beta-D-glucopyranosyl (3beta)-3-(alpha-L-arabinopyranosyloxy)-19-hydroxyurs-12-en-28-oate

Details

• Internal ID: 62dc4858-6857-4f16-9a66-81662bafa8da
• 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-[(3,4,5-trihydroxybenzoyl)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,5S)-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)COC(=O)C8=CC(=C(C(=C8)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)COC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O
• InChI: InChI=1S/C48H70O17/c1-22-10-15-48(42(59)65-41-37(57)35(55)34(54)28(63-41)21-61-39(58)23-18-25(49)32(52)26(50)19-23)17-16-45(5)24(38(48)47(22,7)60)8-9-30-44(4)13-12-31(43(2,3)29(44)11-14-46(30,45)6)64-40-36(56)33(53)27(51)20-62-40/h8,18-19,22,27-31,33-38,40-41,49-57,60H,9-17,20-21H2,1-7H3/t22-,27+,28-,29+,30-,31+,33+,34-,35+,36-,37-,38-,40+,41+,44+,45-,46-,47-,48+/m1/s1
• InChI Key: MBFMXPAPAAZQQU-BEYSPQKUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₀O₁₇
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.46130076 g/mol
• Topological Polar Surface Area (TPSA): 283.00 Ų
• XlogP: 3.20

Synonyms

• 356785-75-6
• 6-O-(3,4,5-Trihydroxybenzoyl)-beta-D-glucopyranosyl (3beta)-3-(alpha-L-arabinopyranosyloxy)-19-hydroxyurs-12-en-28-oate

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	99.42%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.25%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.80%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	93.23%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.61%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.49%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.31%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.82%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.26%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.90%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.52%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.33%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.37%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.83%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.22%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.68%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.32%	96.90%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.82%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.32%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.08%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.91%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.80%	92.62%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.29%	85.31%

Plants that contains it

• Sanguisorba officinalis

Cross-Links

• PubChem: 101135527
• LOTUS: LTS0264820
• wikiData: Q105160703