Tetracos-15-enoate

Details

• Internal ID: aec70b9b-68f9-4285-a628-6c96c926663f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: tetracos-15-enoate
• SMILES (Canonical): CCCCCCCCC=CCCCCCCCCCCCCCC(=O)[O-]
• SMILES (Isomeric): CCCCCCCCC=CCCCCCCCCCCCCCC(=O)[O-]
• InChI: InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1
• InChI Key: GWHCXVQVJPWHRF-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₅O₂-
• Molecular Weight: 365.60 g/mol
• Exact Mass: 365.341955674 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 11.20
• Atomic LogP (AlogP): 7.11
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 21

Synonyms

• DTXSID20699591

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9870	98.70%
Caco-2	-	0.6190	61.90%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.8301	83.01%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.7603	76.03%
OATP1B3 inhibitior	+	0.8092	80.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6186	61.86%
P-glycoprotein inhibitior	-	0.7194	71.94%
P-glycoprotein substrate	-	0.9533	95.33%
CYP3A4 substrate	-	0.6476	64.76%
CYP2C9 substrate	+	0.6173	61.73%
CYP2D6 substrate	-	0.8806	88.06%
CYP3A4 inhibition	-	0.9638	96.38%
CYP2C9 inhibition	-	0.9218	92.18%
CYP2C19 inhibition	-	0.9320	93.20%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	+	0.7438	74.38%
CYP2C8 inhibition	-	0.9260	92.60%
CYP inhibitory promiscuity	-	0.8962	89.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6120	61.20%
Carcinogenicity (trinary)	Non-required	0.6856	68.56%
Eye corrosion	+	0.9798	97.98%
Eye irritation	+	0.9469	94.69%
Skin irritation	+	0.8349	83.49%
Skin corrosion	-	0.8945	89.45%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5297	52.97%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.7039	70.39%
skin sensitisation	+	0.5866	58.66%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.8870	88.70%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.5617	56.17%
Acute Oral Toxicity (c)	III	0.5395	53.95%
Estrogen receptor binding	+	0.5713	57.13%
Androgen receptor binding	-	0.8205	82.05%
Thyroid receptor binding	+	0.6829	68.29%
Glucocorticoid receptor binding	-	0.6248	62.48%
Aromatase binding	-	0.7044	70.44%
PPAR gamma	+	0.7867	78.67%
Honey bee toxicity	-	0.9913	99.13%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	+	0.9078	90.78%
Fish aquatic toxicity	+	0.9767	97.67%

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	97.78%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.90%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	94.29%	89.63%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.43%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.03%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.69%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.59%	85.94%
CHEMBL1781	P11387	DNA topoisomerase I	87.68%	97.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.69%	94.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.38%	91.81%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.48%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.77%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.56%	92.50%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 53427632
• NPASS: NPC136635