14-Methylnonacosanedioic acid

Details

• Internal ID: 1526eeeb-bc0b-4f2c-8601-41e725ed014c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: 14-methylnonacosanedioic acid
• InChI: InChI=1S/C30H58O4/c1-28(25-21-17-13-9-6-7-11-15-19-23-27-30(33)34)24-20-16-12-8-4-2-3-5-10-14-18-22-26-29(31)32/h28H,2-27H2,1H3,(H,31,32)(H,33,34)
• InChI Key: FWSJBMDOSJTDBP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₈O₄
• Molecular Weight: 482.80 g/mol
• Exact Mass: 482.43351033 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 12.70
• Atomic LogP (AlogP): 9.93
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8623	86.23%
Caco-2	-	0.6977	69.77%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8251	82.51%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9587	95.87%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5390	53.90%
P-glycoprotein inhibitior	-	0.5301	53.01%
P-glycoprotein substrate	-	0.9454	94.54%
CYP3A4 substrate	-	0.6952	69.52%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9501	95.01%
CYP2C9 inhibition	-	0.9438	94.38%
CYP2C19 inhibition	-	0.9769	97.69%
CYP2D6 inhibition	-	0.9673	96.73%
CYP1A2 inhibition	-	0.5202	52.02%
CYP2C8 inhibition	-	0.9960	99.60%
CYP inhibitory promiscuity	-	0.9915	99.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7835	78.35%
Carcinogenicity (trinary)	Non-required	0.7847	78.47%
Eye corrosion	+	0.6971	69.71%
Eye irritation	+	0.6851	68.51%
Skin irritation	-	0.8257	82.57%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5555	55.55%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5446	54.46%
skin sensitisation	-	0.8758	87.58%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.8067	80.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7037	70.37%
Acute Oral Toxicity (c)	III	0.6462	64.62%
Estrogen receptor binding	-	0.5868	58.68%
Androgen receptor binding	-	0.8938	89.38%
Thyroid receptor binding	+	0.5287	52.87%
Glucocorticoid receptor binding	-	0.5945	59.45%
Aromatase binding	-	0.7084	70.84%
PPAR gamma	+	0.5579	55.79%
Honey bee toxicity	-	0.9912	99.12%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9581	95.81%

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	95.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.22%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	91.93%	92.26%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.11%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.69%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.03%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.32%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.60%	90.71%

Plants that contains it

• Equisetum litorale

Cross-Links

• PubChem: 60204145
• LOTUS: LTS0163703
• wikiData: Q105003555