(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,10R,12aS,14aR,14bR)-10-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 3b269837-98fe-47f2-86ec-1bc808659459
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,10R,12aS,14aR,14bR)-10-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2C(=O)C3(CCC4(C(=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C3CC2(C)C)C)C)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C(=O)[C@@]3(CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]3CC2(C)C)C)C)O)O)O
• InChI: InChI=1S/C49H76O20/c1-21(51)63-19-25-30(54)31(55)35(59)42(65-25)69-39-38(60)45(4)15-16-48(7)22(23(45)17-44(39,2)3)9-10-27-46(5)13-12-28(47(6,20-50)26(46)11-14-49(27,48)8)66-43-37(33(57)32(56)36(67-43)40(61)62)68-41-34(58)29(53)24(52)18-64-41/h9,23-37,39,41-43,50,52-59H,10-20H2,1-8H3,(H,61,62)/t23-,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36-,37+,39-,41-,42-,43+,45+,46-,47+,48+,49+/m0/s1
• InChI Key: GJNRRHZXSGTYFH-BLVPBMDESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₆O₂₀
• Molecular Weight: 985.10 g/mol
• Exact Mass: 984.49299481 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: 0.90

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	97.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.59%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.64%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.82%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.21%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.10%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	88.02%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.23%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.48%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.33%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.70%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.11%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.82%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.08%	97.09%
CHEMBL5957	P21589	5'-nucleotidase	83.66%	97.78%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.31%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.98%	98.95%
CHEMBL5028	O14672	ADAM10	82.48%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.16%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.63%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.26%	96.90%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.45%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.00%	94.33%

Plants that contains it

• Gliricidia sepium

Cross-Links

• PubChem: 163013225
• LOTUS: LTS0134835
• wikiData: Q105009490