N-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-8-methylnonanamide

Details

• Internal ID: 32802e6b-c43c-4335-a07e-49768718cdf9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: N-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-8-methylnonanamide
• SMILES (Canonical): CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC
• SMILES (Isomeric): CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
• InChI: InChI=1S/C24H39NO8/c1-15(2)8-6-4-5-7-9-20(27)25-13-16-10-11-17(18(12-16)31-3)32-24-23(30)22(29)21(28)19(14-26)33-24/h10-12,15,19,21-24,26,28-30H,4-9,13-14H2,1-3H3,(H,25,27)/t19-,21-,22+,23-,24-/m1/s1
• InChI Key: WKDSNZKQGAQZOM-PFKOEMKTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₉NO₈
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.26756720 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 1.90

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
CHEMBL2581	P07339	Cathepsin D	99.02%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.81%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.40%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	92.36%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.62%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.32%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.66%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.59%	90.71%
CHEMBL2535	P11166	Glucose transporter	89.08%	98.75%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.87%	89.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.23%	95.89%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.72%	89.44%
CHEMBL220	P22303	Acetylcholinesterase	86.46%	94.45%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	85.44%	85.49%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.81%	97.29%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.77%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.63%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.97%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.54%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.92%	92.62%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.61%	85.31%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.41%	92.88%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.36%	94.80%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.07%	93.56%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.13%	96.33%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 89870700
• LOTUS: LTS0198986
• wikiData: Q105307262