(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-carboxylic acid

Details

• Internal ID: dae8546c-a575-4d3b-8c4d-fba8a3f12158
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O
• InChI: InChI=1S/C42H68O12/c1-21-28(44)31(47)33(54-34-32(48)30(46)29(45)24(20-43)52-34)35(51-21)53-27-12-13-39(6)25(38(27,4)5)11-14-41(8)26(39)10-9-22-23-19-37(2,3)15-17-42(23,36(49)50)18-16-40(22,41)7/h9,21,23-35,43-48H,10-20H2,1-8H3,(H,49,50)/t21-,23+,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,39+,40-,41-,42+/m1/s1
• InChI Key: BQLPUYQXXWSPDJ-JVEHXABUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₂
• Molecular Weight: 765.00 g/mol
• Exact Mass: 764.47107760 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 4.80

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	97.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.65%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.28%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.83%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.82%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.30%	95.17%
CHEMBL2581	P07339	Cathepsin D	85.25%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.53%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	82.36%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.05%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.90%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.47%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.34%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.15%	100.00%

Plants that contains it

• Tetrapanax papyrifer

Cross-Links

• PubChem: 163004672
• LOTUS: LTS0173782
• wikiData: Q104944418