3-Methoxydocosanoic acid

Details

• Internal ID: 039a09cb-27ad-4a4c-84a6-e52f6ceb32f3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: 3-methoxydocosanoic acid
• InChI: InChI=1S/C23H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26-2)21-23(24)25/h22H,3-21H2,1-2H3,(H,24,25)
• InChI Key: KSGSTJWFQSWMDL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₆O₃
• Molecular Weight: 370.60 g/mol
• Exact Mass: 370.34469533 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 9.60
• Atomic LogP (AlogP): 7.52
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	+	0.5203	52.03%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7082	70.82%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9415	94.15%
OATP1B3 inhibitior	+	0.9064	90.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6478	64.78%
P-glycoprotein inhibitior	-	0.6597	65.97%
P-glycoprotein substrate	-	0.8731	87.31%
CYP3A4 substrate	-	0.5876	58.76%
CYP2C9 substrate	+	0.6464	64.64%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	-	0.9524	95.24%
CYP2C9 inhibition	-	0.8822	88.22%
CYP2C19 inhibition	-	0.8962	89.62%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.7310	73.10%
CYP2C8 inhibition	-	0.9402	94.02%
CYP inhibitory promiscuity	-	0.9146	91.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6915	69.15%
Carcinogenicity (trinary)	Non-required	0.7336	73.36%
Eye corrosion	+	0.6459	64.59%
Eye irritation	+	0.8335	83.35%
Skin irritation	-	0.6593	65.93%
Skin corrosion	-	0.9122	91.22%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6566	65.66%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5728	57.28%
skin sensitisation	+	0.5092	50.92%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.8315	83.15%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6574	65.74%
Acute Oral Toxicity (c)	III	0.5128	51.28%
Estrogen receptor binding	-	0.6689	66.89%
Androgen receptor binding	-	0.6961	69.61%
Thyroid receptor binding	+	0.5433	54.33%
Glucocorticoid receptor binding	-	0.6120	61.20%
Aromatase binding	-	0.7592	75.92%
PPAR gamma	+	0.6963	69.63%
Honey bee toxicity	-	0.9770	97.70%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6706	67.06%
Fish aquatic toxicity	+	0.7850	78.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.85%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.49%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.67%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.80%	92.08%
CHEMBL3776	Q14790	Caspase-8	86.37%	97.06%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.31%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.86%	96.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.40%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.86%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.70%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.18%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	81.95%	93.31%
CHEMBL5255	O00206	Toll-like receptor 4	81.88%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.10%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.34%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102587039
• LOTUS: LTS0194843
• wikiData: Q104170567