(3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

Details

• Internal ID: 269966f5-5c4c-468b-8148-274d9b98f094
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: (3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
• SMILES (Canonical): CC(CCC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)OC(=O)CC(C)(CC(=O)O)O)O
• SMILES (Isomeric): C[C@H](CC[C@@H]1C(=CC(=O)CC1(C)C)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC(=O)O)O)OC(=O)C[C@](C)(CC(=O)O)O)O
• InChI: InChI=1S/C28H42O15/c1-14(5-6-17-15(12-29)7-16(30)9-27(17,2)3)41-26-24(38)25(43-22(36)11-28(4,39)10-20(33)34)23(37)18(42-26)13-40-21(35)8-19(31)32/h7,14,17-18,23-26,29,37-39H,5-6,8-13H2,1-4H3,(H,31,32)(H,33,34)/t14-,17-,18-,23-,24-,25+,26-,28+/m1/s1
• InChI Key: CXNWJPAWSQPEAE-VTCJMKMUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₁₅
• Molecular Weight: 618.60 g/mol
• Exact Mass: 618.25237063 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: -1.70

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	99.50%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.66%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.98%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.63%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	97.32%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	96.26%	83.82%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.46%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	89.58%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	88.25%	92.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.77%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.45%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.18%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	85.00%	91.19%
CHEMBL5028	O14672	ADAM10	84.50%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.43%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	84.35%	94.73%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.05%	94.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.93%	82.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.37%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.25%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.13%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	81.68%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.54%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.43%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.00%	96.00%

Plants that contains it

• Allium obliquum

Cross-Links

• PubChem: 162882667
• LOTUS: LTS0169160
• wikiData: Q104971934