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

Details

• Internal ID: d6a7b9e2-a570-4737-8018-825c0b2024c6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2S,3S)-2,4,4-trimethyl-3-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
• SMILES (Canonical): CC1C(C(CCC1=O)(C)C)C=CC(C)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H](C(CCC1=O)(C)C)/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C19H32O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10-12,14-18,20,22-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12+,14-,15-,16+,17-,18-/m1/s1
• InChI Key: WISFQIFVVZVFRA-RIQQAFBWSA-N
• Popularity: 0 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: 0.50

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	98.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.60%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.21%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.03%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.28%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	87.49%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.01%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.76%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.11%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.91%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.90%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.94%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.53%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.39%	96.47%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.19%	92.32%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.08%	89.00%

Plants that contains it

• Stenochlaena palustris

Cross-Links

• PubChem: 162943036
• LOTUS: LTS0183965
• wikiData: Q105306468