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

Details

• Internal ID: a8b59c12-8dab-4f83-8175-1ec6caa2df2c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)C)(C)C)O)OC(=O)CC(C)C)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O)OC(=O)CC(C)C)O
• InChI: InChI=1S/C51H82O16/c1-25(2)21-34(54)65-40-35(55)26(3)63-43(39(40)59)67-45(60)51-19-17-46(4,5)22-28(51)27-11-12-32-48(8)15-14-33(47(6,7)31(48)13-16-50(32,10)49(27,9)18-20-51)64-44-41(37(57)30(53)24-62-44)66-42-38(58)36(56)29(52)23-61-42/h11,25-26,28-33,35-44,52-53,55-59H,12-24H2,1-10H3/t26-,28-,29+,30+,31-,32+,33-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,48-,49+,50+,51-/m0/s1
• InChI Key: CQYLVKWCUWRBAU-RYYHFTDSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₁₆
• Molecular Weight: 951.20 g/mol
• Exact Mass: 950.56028652 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 5.00

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	98.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.11%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.00%	95.17%
CHEMBL2581	P07339	Cathepsin D	94.26%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.79%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.01%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.79%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.34%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.14%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.90%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.08%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.27%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.99%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	82.86%	95.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.66%	90.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.61%	91.07%
CHEMBL5028	O14672	ADAM10	81.82%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.60%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.05%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.11%	91.19%

Plants that contains it

• Campsiandra guayanensis

Cross-Links

• PubChem: 11686676
• LOTUS: LTS0079789
• wikiData: Q104968366