(1S,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

Details

• Internal ID: 89e933b3-eb80-4a3f-9606-65213ef40972
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
• InChI: InChI=1S/C52H82O21/c1-23-32(57)36(61)39(64)44(68-23)72-40-35(60)25(18-53)69-45(41(40)73-43-37(62)33(58)24(55)19-65-43)70-26-20-66-42(38(63)34(26)59)71-31-10-11-48(5)27(46(31,2)3)8-12-49(6)28(48)9-13-52-29-16-47(4,21-54)14-15-51(29,22-67-52)30(56)17-50(49,52)7/h21,23-29,31-45,53,55,57-64H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,47-,48-,49+,50-,51+,52-/m0/s1
• InChI Key: UJKYHLSFZJRGBL-KEBISRCLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₁
• Molecular Weight: 1043.20 g/mol
• Exact Mass: 1042.53485962 g/mol
• Topological Polar Surface Area (TPSA): 320.00 Ų
• XlogP: -0.90

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	99.00%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	95.42%	94.75%
CHEMBL2581	P07339	Cathepsin D	92.85%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.69%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.92%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.70%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.73%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.22%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.87%	99.23%
CHEMBL3524	P56524	Histone deacetylase 4	86.85%	92.97%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.46%	97.36%
CHEMBL4302	P08183	P-glycoprotein 1	84.73%	92.98%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.40%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.84%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.60%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.17%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.99%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.26%	93.04%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.59%	97.33%
CHEMBL259	P32245	Melanocortin receptor 4	81.54%	95.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.05%	92.62%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.31%	89.44%

Plants that contains it

• Ardisia gigantifolia

Cross-Links

• PubChem: 73354154
• LOTUS: LTS0209710
• wikiData: Q105274011