3,7,11,15-Tetramethylhexadec-2-enoic acid

Details

• Internal ID: 3acdd7d3-0018-4e5a-93a9-1a17b08fb9ab
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 3,7,11,15-tetramethylhexadec-2-enoic acid
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(=CC(=O)O)C
• SMILES (Isomeric): CC(C)CCCC(C)CCCC(C)CCCC(=CC(=O)O)C
• InChI: InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)
• InChI Key: WDWBNNBRPVEEOD-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₈O₂
• Molecular Weight: 310.50 g/mol
• Exact Mass: 310.287180451 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 6.46
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

• WDWBNNBRPVEEOD-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.7547	75.47%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4776	47.76%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.8196	81.96%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5695	56.95%
P-glycoprotein inhibitior	-	0.8423	84.23%
P-glycoprotein substrate	-	0.8213	82.13%
CYP3A4 substrate	-	0.6067	60.67%
CYP2C9 substrate	+	0.8284	82.84%
CYP2D6 substrate	-	0.9201	92.01%
CYP3A4 inhibition	-	0.9514	95.14%
CYP2C9 inhibition	-	0.8413	84.13%
CYP2C19 inhibition	-	0.9121	91.21%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	-	0.7437	74.37%
CYP2C8 inhibition	-	0.9779	97.79%
CYP inhibitory promiscuity	-	0.8509	85.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6215	62.15%
Carcinogenicity (trinary)	Non-required	0.6783	67.83%
Eye corrosion	+	0.6630	66.30%
Eye irritation	+	0.5483	54.83%
Skin irritation	+	0.7622	76.22%
Skin corrosion	-	0.9788	97.88%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5088	50.88%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.8139	81.39%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.7347	73.47%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7302	73.02%
Acute Oral Toxicity (c)	III	0.7048	70.48%
Estrogen receptor binding	-	0.6005	60.05%
Androgen receptor binding	-	0.7463	74.63%
Thyroid receptor binding	+	0.7317	73.17%
Glucocorticoid receptor binding	-	0.5756	57.56%
Aromatase binding	-	0.5169	51.69%
PPAR gamma	+	0.6291	62.91%
Honey bee toxicity	-	0.9589	95.89%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9892	98.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.62%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.30%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.67%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.42%	96.47%
CHEMBL1907	P15144	Aminopeptidase N	82.78%	93.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.69%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.86%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.46%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.20%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.64%	100.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	80.63%	91.67%

Plants that contains it

• Bidens pilosa

Cross-Links

• PubChem: 134564
• LOTUS: LTS0031535
• wikiData: Q105302727