(2R,3R,4R,5S,6S)-6-[[(2R,3S,4S,6aS,6bR,8aR,12aR,14bS)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 99cb2045-4c13-45af-8d14-e9e6baff8e36
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[[(2R,3S,4S,6aS,6bR,8aR,12aR,14bS)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
• SMILES (Isomeric): C[C@]12CCC3[C@](C1CC=C4[C@@]2(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)O)O)O)C)(C[C@H]([C@H]([C@@]3(C)C=O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)C(=O)O)O)O)O)O)C
• InChI: InChI=1S/C42H64O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,18,20-32,34-35,43,45-51H,8-17H2,1-6H3,(H,52,53)/t20-,21-,22+,23?,24?,25+,26-,27-,28-,29+,30+,31-,32-,34-,35-,38-,39+,40+,41+,42-/m1/s1
• InChI Key: QUKCKUMUBOPETR-JQHFXUCFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₁₆
• Molecular Weight: 824.90 g/mol
• Exact Mass: 824.41943595 g/mol
• Topological Polar Surface Area (TPSA): 270.00 Ų
• XlogP: 2.00

Synonyms

• 274677-98-4

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	98.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.85%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.78%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.51%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.78%	93.00%
CHEMBL2581	P07339	Cathepsin D	89.33%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.29%	95.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.74%	95.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.34%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.27%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.12%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.75%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.29%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	82.18%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.88%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.83%	95.89%
CHEMBL5028	O14672	ADAM10	80.76%	97.50%

Plants that contains it

• Spinacia oleracea

Cross-Links

• PubChem: 133562225
• LOTUS: LTS0162974
• wikiData: Q105228238