(4aR,6aR,6aR,6bR,8aS,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-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: e4b7577b-43ed-4a52-b35d-90886bb8bcfd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aR,6aR,6aR,6bR,8aS,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-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): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(CO7)(CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@@]3(CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@H]([C@@H](O6)CO)O)O[C@H]7[C@H]([C@](CO7)(CO)O)O)O[C@H]8[C@@H]([C@@H]([C@@H]([C@@H](O8)CO)O)O)O
• InChI: InChI=1S/C47H76O17/c1-41(2)14-16-46(40(56)57)17-15-44(6)23(24(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)62-38-35(64-37-33(54)32(53)30(51)25(19-48)60-37)34(31(52)26(20-49)61-38)63-39-36(55)47(58,21-50)22-59-39/h8,24-39,48-55,58H,9-22H2,1-7H3,(H,56,57)/t24-,25+,26+,27-,28-,29+,30-,31+,32-,33-,34+,35-,36-,37+,38-,39+,43-,44+,45-,46-,47-/m1/s1
• InChI Key: QKJFPEMAYRAMOV-CNHARCTBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₇
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.50825095 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: 3.10

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.04%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.28%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.27%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.48%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.97%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.54%	96.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.57%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	86.29%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.29%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	85.56%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	85.44%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.53%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.79%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.55%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.08%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.64%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.63%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.23%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.67%	99.23%
CHEMBL4302	P08183	P-glycoprotein 1	81.51%	92.98%

Plants that contains it

• Pometia ridleyi

Cross-Links

• PubChem: 162901442
• LOTUS: LTS0071968
• wikiData: Q105223145