4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

Details

• Internal ID: 4e31f9a2-e016-45ca-9cea-8c40b9bde63b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC(C1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
• InChI: InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19?/m1/s1
• InChI Key: SWYRVCGNMNAFEK-FFYVWNQVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₈
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.19406791 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -1.00

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	97.27%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.13%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.64%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.26%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.84%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.04%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.81%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.91%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.90%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.08%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.30%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.04%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.89%	94.45%
CHEMBL4208	P20618	Proteasome component C5	81.61%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.47%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.20%	96.47%
CHEMBL220	P22303	Acetylcholinesterase	81.15%	94.45%

Plants that contains it

• Ajania shiwogiku
• Alangium platanifolium
• Alangium premnifolium
• Betula dahurica
• Betula pendula subsp. mandshurica
• Capparis flavicans
• Chrozophora brocchiana
• Cistus laurifolius
• Clerodendrum indicum
• Crocus sativus
• Cydonia oblonga
• Epimedium grandiflorum
• Eriobotrya japonica
• Hemerocallis fulva
• Isatis tinctoria
• Juniperus phoenicea
• Malus pumila
• Melaleuca quinquenervia
• Oreocnide rubescens
• Persicaria hydropiper
• Picris hieracioides
• Pinus sylvestris
• Prunus padus
• Psydrax subcordatus
• Pyracantha coccinea
• Vitis vinifera
• Wahlenbergia marginata

Cross-Links

• PubChem: 6325925
• LOTUS: LTS0150734
• wikiData: Q105262976