Tetracos-15-enoate

Details

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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

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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

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DTXSID20699591

2D Structure

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2D Structure of Tetracos-15-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Panax ginseng

Cross-Links

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PubChem 53427632
NPASS NPC136635