[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 50d5086d-2215-4607-b07b-fbe4a953826b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C47H76O18/c1-21-29(50)31(52)34(55)39(61-21)64-37-24(19-48)62-38(36(57)33(37)54)60-20-25-30(51)32(53)35(56)40(63-25)65-41(58)47-16-14-43(4,59)18-23(47)22-8-9-27-44(5)12-11-28(49)42(2,3)26(44)10-13-46(27,7)45(22,6)15-17-47/h8,21,23-40,48-57,59H,9-20H2,1-7H3/t21-,23-,24+,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,43+,44-,45+,46+,47-/m0/s1
• InChI Key: RBJPMVQLSUUBKB-IHRXQSPXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₈
• Molecular Weight: 929.10 g/mol
• Exact Mass: 928.50316557 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: -0.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.80%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.46%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.20%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	89.32%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.04%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.82%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.51%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.77%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.20%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.37%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	83.09%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.57%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.55%	96.61%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.39%	96.90%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.17%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.72%	97.25%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.33%	96.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.21%	100.00%

Plants that contains it

• Eleutherococcus spinosus

Cross-Links

• PubChem: 101938014
• LOTUS: LTS0169875
• wikiData: Q105233149