(4S)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

Details

• Internal ID: a4b1962e-e484-4d77-b157-4783ee7a0d49
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (4S)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C)C=CC3(C(=CC(=O)CC3(C)C)C)O)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H](C)/C=C/[C@]3(C(=CC(=O)CC3(C)C)C)O)CO)O)O)O)O)O
• InChI: InChI=1S/C25H40O12/c1-11-8-14(27)9-24(4,5)25(11,33)7-6-12(2)34-23-21(19(31)17(29)15(10-26)36-23)37-22-20(32)18(30)16(28)13(3)35-22/h6-8,12-13,15-23,26,28-33H,9-10H2,1-5H3/b7-6+/t12-,13+,15-,16+,17-,18-,19+,20-,21-,22+,23-,25-/m1/s1
• InChI Key: SWOFNYOUVWQWHE-WLRUMOBRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₀O₁₂
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.25197671 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: -2.10

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	98.25%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.14%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.68%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	93.96%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.05%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.46%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.00%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.49%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.81%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.77%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.78%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.06%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.00%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.45%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.41%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	81.40%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.65%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.65%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.41%	95.89%

Plants that contains it

• Dioscorea spongiosa

Cross-Links

• PubChem: 102169940
• LOTUS: LTS0170503
• wikiData: Q105262772