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

Details

• Internal ID: 56c6f994-4a52-4763-a256-01ab15dce3fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• InChI: InChI=1S/C56H86O23/c1-11-24(3)46(69)78-43-44(79-47(70)25(4)12-2)56(23-59)27(19-51(43,5)6)26-13-14-30-52(7)17-16-33(55(10,71)31(52)15-18-53(30,8)54(26,9)20-32(56)60)74-50-42(77-49-38(65)36(63)34(61)28(21-57)72-49)40(39(66)41(76-50)45(67)68)75-48-37(64)35(62)29(22-58)73-48/h11-13,27-44,48-50,57-66,71H,14-23H2,1-10H3,(H,67,68)/t27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,48-,49-,50+,52+,53+,54+,55+,56-/m0/s1
• InChI Key: RKXRAFFAJLEWCU-RVRWYIDESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₆O₂₃
• Molecular Weight: 1127.30 g/mol
• Exact Mass: 1126.55598899 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: 2.50

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	99.08%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.49%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.20%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.71%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.08%	90.17%
CHEMBL2581	P07339	Cathepsin D	88.22%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.97%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.90%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.78%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.59%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.86%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.98%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.67%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.04%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.35%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.18%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.93%	96.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.86%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.82%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.78%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.42%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.11%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.98%	97.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.64%	89.44%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.53%	91.24%

Plants that contains it

• Xanthoceras sorbifolium

Cross-Links

• PubChem: 162818732
• LOTUS: LTS0054623
• wikiData: Q105239595