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

Details

• Internal ID: dc909906-3b2a-4fb5-912e-f67250df2cd7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (4S)-3,5,5-trimethyl-4-[(3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC([C@@H]1CC[C@@H](C)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)(C)C
• InChI: InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13-,14+,15+,16-,17+,18+/m1/s1
• InChI Key: NYLNHNDMNOPWAZ-WTTFIZOPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₇
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.21480336 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.30

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	98.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.81%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.26%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	93.76%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.11%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.91%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.72%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.82%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.45%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.32%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.99%	100.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.90%	83.57%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.10%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	81.55%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.15%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.42%	96.61%

Plants that contains it

• Epimedium grandiflorum
• Euphorbia hirta
• Hydrangea macrophylla
• Stachys byzantina

Cross-Links

• PubChem: 133562831
• LOTUS: LTS0061479
• wikiData: Q104401674