3-Methyltricosanoic acid

Details

• Internal ID: a66228ab-8b26-4fc3-8807-77397ea80b5b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: 3-methyltricosanoic acid
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCC(C)CC(=O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCC(C)CC(=O)O
• InChI: InChI=1S/C24H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)
• InChI Key: MLBNWSYZPAYZIA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₈O₂
• Molecular Weight: 368.60 g/mol
• Exact Mass: 368.365430770 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 11.30
• Atomic LogP (AlogP): 8.53
• H-Bond Acceptor: 1
• 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	+	0.9915	99.15%
Caco-2	+	0.5094	50.94%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5011	50.11%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9493	94.93%
OATP1B3 inhibitior	-	0.2244	22.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6353	63.53%
P-glycoprotein inhibitior	-	0.7604	76.04%
P-glycoprotein substrate	-	0.8974	89.74%
CYP3A4 substrate	-	0.6649	66.49%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9478	94.78%
CYP2C9 inhibition	-	0.9052	90.52%
CYP2C19 inhibition	-	0.9645	96.45%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	+	0.6274	62.74%
CYP2C8 inhibition	-	0.9861	98.61%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6715	67.15%
Carcinogenicity (trinary)	Non-required	0.7650	76.50%
Eye corrosion	+	0.9834	98.34%
Eye irritation	+	0.9177	91.77%
Skin irritation	+	0.5928	59.28%
Skin corrosion	-	0.7685	76.85%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5568	55.68%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7353	73.53%
skin sensitisation	+	0.8778	87.78%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.6589	65.89%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5791	57.91%
Acute Oral Toxicity (c)	III	0.8147	81.47%
Estrogen receptor binding	-	0.7737	77.37%
Androgen receptor binding	-	0.7117	71.17%
Thyroid receptor binding	+	0.5957	59.57%
Glucocorticoid receptor binding	-	0.5889	58.89%
Aromatase binding	-	0.7145	71.45%
PPAR gamma	+	0.6217	62.17%
Honey bee toxicity	-	0.9937	99.37%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5970	59.70%
Fish aquatic toxicity	+	0.9065	90.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.13%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.78%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	92.61%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.28%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.27%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.48%	92.86%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.31%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.02%	92.08%
CHEMBL3776	Q14790	Caspase-8	84.72%	97.06%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.09%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.72%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	82.00%	93.31%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.92%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.78%	90.71%

Plants that contains it

• Typha angustifolia

Cross-Links

• PubChem: 5319795
• NPASS: NPC302189