[2-[(2R,3S,4R,5R,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,3S)-2-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-1,3-dihydroxy-6-oxocyclohexane-1-carboxylate

Details

• Internal ID: dee17944-37bc-4121-8156-e82940d7dcbd
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [2-[(2R,3S,4R,5R,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,3S)-2-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-1,3-dihydroxy-6-oxocyclohexane-1-carboxylate
• InChI: InChI=1S/C38H44O16/c39-24-13-15-26(23(17-24)18-50-37(47)38(48)28(41)16-14-25(40)32(38)54-35(46)22-11-5-6-12-22)51-36-31(53-34(45)21-9-3-4-10-21)30(43)29(42)27(52-36)19-49-33(44)20-7-1-2-8-20/h1,3,5,7,9,11,13,15,17,20-22,25,27,29-32,36,39-40,42-43,48H,2,4,6,8,10,12,14,16,18-19H2/t20-,21-,22-,25+,27+,29+,30-,31+,32-,36+,38+/m1/s1
• InChI Key: BAYCURYPLHPJBY-CEMCUCDYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₄O₁₆
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.26293531 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: 1.90

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
CHEMBL4040	P28482	MAP kinase ERK2	99.84%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.26%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.08%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.64%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.14%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.75%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.66%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.99%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.57%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.54%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.08%	89.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.01%	92.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.41%	95.78%
CHEMBL1937	Q92769	Histone deacetylase 2	85.24%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.04%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.95%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.58%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.22%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.17%	89.62%
CHEMBL5255	O00206	Toll-like receptor 4	81.90%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.36%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	80.59%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.33%	99.17%

Plants that contains it

• Scolopia spinosa

Cross-Links

• PubChem: 162953079
• LOTUS: LTS0071532
• wikiData: Q104922541