(2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E,6S)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

Details

• Internal ID: c17bd840-dcb9-480d-a14e-abc1b3c6d0bc
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: (2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E,6S)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
• SMILES (Canonical): CC(CCC=C(C)C(=O)OCC1C(C(C(C(O1)OC2C(C(C(=CO2)C(=O)O)CC(=O)O)C=C)O)O)O)CCO
• SMILES (Isomeric): C[C@@H](CC/C=C(\C)/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H](C(=CO2)C(=O)O)CC(=O)O)C=C)O)O)O)CCO
• InChI: InChI=1S/C26H38O13/c1-4-15-16(10-19(28)29)17(23(33)34)11-37-25(15)39-26-22(32)21(31)20(30)18(38-26)12-36-24(35)14(3)7-5-6-13(2)8-9-27/h4,7,11,13,15-16,18,20-22,25-27,30-32H,1,5-6,8-10,12H2,2-3H3,(H,28,29)(H,33,34)/b14-7+/t13-,15+,16-,18+,20+,21-,22+,25-,26-/m0/s1
• InChI Key: CBISEPGLGPECNR-CTCCMNGPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₁₃
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.23124126 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 0.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.64%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	93.17%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	92.34%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.02%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.51%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.44%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.30%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.66%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.41%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.75%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.46%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.77%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.55%	89.34%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.45%	94.08%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.07%	83.57%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.02%	94.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.52%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.74%	94.45%
CHEMBL1811	P34995	Prostanoid EP1 receptor	82.74%	95.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.56%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.40%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.88%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.46%	99.23%
CHEMBL5028	O14672	ADAM10	80.15%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.13%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.01%	90.17%

Plants that contains it

• Olea europaea

Cross-Links

• PubChem: 162880314
• LOTUS: LTS0067622
• wikiData: Q104952393