3-methoxy-2-methyl-6-[11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-1H-pyridin-4-one

Details

• Internal ID: a1e0f002-cd08-49ed-9190-098a2f0e01c4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 3-methoxy-2-methyl-6-[11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecyl]-1H-pyridin-4-one
• InChI: InChI=1S/C25H43NO8/c1-16(33-25-23(31)22(30)21(29)20(15-27)34-25)12-10-8-6-4-5-7-9-11-13-18-14-19(28)24(32-3)17(2)26-18/h14,16,20-23,25,27,29-31H,4-13,15H2,1-3H3,(H,26,28)
• InChI Key: ZDBUFGVRGISGQK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₃NO₈
• Molecular Weight: 485.60 g/mol
• Exact Mass: 485.29886733 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5275	52.75%
Caco-2	-	0.7591	75.91%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4878	48.78%
OATP2B1 inhibitior	-	0.5738	57.38%
OATP1B1 inhibitior	+	0.8689	86.89%
OATP1B3 inhibitior	+	0.9072	90.72%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6390	63.90%
P-glycoprotein inhibitior	-	0.4476	44.76%
P-glycoprotein substrate	-	0.6690	66.90%
CYP3A4 substrate	+	0.6326	63.26%
CYP2C9 substrate	-	0.6290	62.90%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.6582	65.82%
CYP2C9 inhibition	-	0.8585	85.85%
CYP2C19 inhibition	-	0.8539	85.39%
CYP2D6 inhibition	-	0.8376	83.76%
CYP1A2 inhibition	-	0.7852	78.52%
CYP2C8 inhibition	-	0.7888	78.88%
CYP inhibitory promiscuity	-	0.8902	89.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6993	69.93%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9351	93.51%
Skin irritation	-	0.7961	79.61%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8144	81.44%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.7009	70.09%
skin sensitisation	-	0.8503	85.03%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7815	78.15%
Acute Oral Toxicity (c)	III	0.6724	67.24%
Estrogen receptor binding	-	0.4786	47.86%
Androgen receptor binding	-	0.5653	56.53%
Thyroid receptor binding	-	0.5245	52.45%
Glucocorticoid receptor binding	-	0.5999	59.99%
Aromatase binding	-	0.5229	52.29%
PPAR gamma	-	0.5098	50.98%
Honey bee toxicity	-	0.8855	88.55%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7174	71.74%
Fish aquatic toxicity	-	0.4916	49.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.74%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.39%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	96.29%	94.75%
CHEMBL2581	P07339	Cathepsin D	96.27%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.40%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	94.11%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.95%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.92%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.44%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.40%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.31%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.88%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.93%	94.00%
CHEMBL4581	P52732	Kinesin-like protein 1	84.87%	93.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.84%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.35%	93.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.59%	93.99%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.28%	96.47%
CHEMBL2535	P11166	Glucose transporter	83.03%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.96%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	81.93%	87.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.81%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.72%	89.00%
CHEMBL290	Q13370	Phosphodiesterase 3B	80.14%	94.00%

Plants that contains it

• Melochia pyramidata

Cross-Links

• PubChem: 162916477
• LOTUS: LTS0121191
• wikiData: Q105372048