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

Details

• Internal ID: b624e351-ec02-4fb0-9d79-f16157bf8130
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: N-[[3-methoxy-4-[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)OC2C(C(C(C(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)
• InChI Key: WKDSNZKQGAQZOM-UHFFFAOYSA-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
• Atomic LogP (AlogP): 1.49
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6323	63.23%
Caco-2	-	0.8069	80.69%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7397	73.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9013	90.13%
OATP1B3 inhibitior	+	0.9199	91.99%
MATE1 inhibitior	-	0.8412	84.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7979	79.79%
P-glycoprotein inhibitior	-	0.5414	54.14%
P-glycoprotein substrate	-	0.5071	50.71%
CYP3A4 substrate	+	0.6469	64.69%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.8504	85.04%
CYP3A4 inhibition	+	0.5439	54.39%
CYP2C9 inhibition	-	0.7736	77.36%
CYP2C19 inhibition	-	0.8282	82.82%
CYP2D6 inhibition	-	0.6085	60.85%
CYP1A2 inhibition	-	0.7760	77.60%
CYP2C8 inhibition	+	0.5345	53.45%
CYP inhibitory promiscuity	-	0.8956	89.56%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6961	69.61%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9465	94.65%
Skin irritation	-	0.7606	76.06%
Skin corrosion	-	0.9467	94.67%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7503	75.03%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.7666	76.66%
skin sensitisation	-	0.8689	86.89%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.9118	91.18%
Acute Oral Toxicity (c)	III	0.7245	72.45%
Estrogen receptor binding	+	0.5668	56.68%
Androgen receptor binding	-	0.6797	67.97%
Thyroid receptor binding	+	0.5531	55.31%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5533	55.33%
PPAR gamma	+	0.5437	54.37%
Honey bee toxicity	-	0.8352	83.52%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5745	57.45%
Fish aquatic toxicity	+	0.7263	72.63%

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: 68010243
• LOTUS: LTS0148802
• wikiData: Q105307263