22-Oxononacosanoic acid

Details

• Internal ID: ec4b949d-9c47-40e8-b299-8b3d8fdb552e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: 22-oxononacosanoic acid
• InChI: InChI=1S/C29H56O3/c1-2-3-4-19-22-25-28(30)26-23-20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-21-24-27-29(31)32/h2-27H2,1H3,(H,31,32)
• InChI Key: MWZLKRIGGKHYEA-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₆O₃
• Molecular Weight: 452.80 g/mol
• Exact Mass: 452.42294564 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 11.00
• Atomic LogP (AlogP): 9.80
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 27

Synonyms

• 94271-09-7
• DTXSID30759019

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	-	0.6574	65.74%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8291	82.91%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.8920	89.20%
OATP1B3 inhibitior	+	0.8987	89.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5701	57.01%
P-glycoprotein inhibitior	-	0.6653	66.53%
P-glycoprotein substrate	-	0.9402	94.02%
CYP3A4 substrate	-	0.7209	72.09%
CYP2C9 substrate	-	0.5733	57.33%
CYP2D6 substrate	-	0.8764	87.64%
CYP3A4 inhibition	-	0.9333	93.33%
CYP2C9 inhibition	-	0.9167	91.67%
CYP2C19 inhibition	-	0.9514	95.14%
CYP2D6 inhibition	-	0.9506	95.06%
CYP1A2 inhibition	-	0.5276	52.76%
CYP2C8 inhibition	-	0.9525	95.25%
CYP inhibitory promiscuity	-	0.9738	97.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7835	78.35%
Carcinogenicity (trinary)	Non-required	0.7340	73.40%
Eye corrosion	+	0.8229	82.29%
Eye irritation	+	0.9177	91.77%
Skin irritation	+	0.5651	56.51%
Skin corrosion	+	0.5443	54.43%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4103	41.03%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.5894	58.94%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.8135	81.35%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5770	57.70%
Acute Oral Toxicity (c)	III	0.7385	73.85%
Estrogen receptor binding	-	0.7267	72.67%
Androgen receptor binding	-	0.8687	86.87%
Thyroid receptor binding	+	0.6508	65.08%
Glucocorticoid receptor binding	-	0.5801	58.01%
Aromatase binding	-	0.7369	73.69%
PPAR gamma	+	0.7226	72.26%
Honey bee toxicity	-	0.9959	99.59%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.7410	74.10%
Fish aquatic toxicity	+	0.9317	93.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.07%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.88%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	92.29%	89.63%
CHEMBL4040	P28482	MAP kinase ERK2	86.95%	83.82%
CHEMBL1781	P11387	DNA topoisomerase I	86.82%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.08%	85.94%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	85.85%	92.26%
CHEMBL221	P23219	Cyclooxygenase-1	82.90%	90.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.86%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.66%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.18%	95.17%

Plants that contains it

• Cryptocoryne spiralis

Cross-Links

• PubChem: 71330298
• LOTUS: LTS0249498
• wikiData: Q82712791