(Z)-14-Tricosenyl formate

Details

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Internal ID 3ff43d40-9fd0-4a9c-9e6d-7c6e4bbc64c8
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name [(Z)-tricos-14-enyl] formate
SMILES (Canonical) CCCCCCCCC=CCCCCCCCCCCCCCOC=O
SMILES (Isomeric) CCCCCCCC/C=C\CCCCCCCCCCCCCOC=O
InChI InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24-25/h9-10,24H,2-8,11-23H2,1H3/b10-9-
InChI Key IPIOINHYLACFOP-KTKRTIGZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H46O2
Molecular Weight 366.60 g/mol
Exact Mass 366.349780706 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.70
Atomic LogP (AlogP) 8.15
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 22

Synonyms

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(Z)-14-Tricosen-1-ol formate
IPIOINHYLACFOP-KTKRTIGZSA-N
(14Z)-14-Tricosenyl formate #

2D Structure

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2D Structure of (Z)-14-Tricosenyl formate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9975 99.75%
Caco-2 - 0.5583 55.83%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Plasma membrane 0.5717 57.17%
OATP2B1 inhibitior - 0.8540 85.40%
OATP1B1 inhibitior + 0.8325 83.25%
OATP1B3 inhibitior + 0.8787 87.87%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.7045 70.45%
P-glycoprotein substrate - 0.9370 93.70%
CYP3A4 substrate - 0.5596 55.96%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8237 82.37%
CYP3A4 inhibition - 0.9542 95.42%
CYP2C9 inhibition - 0.9282 92.82%
CYP2C19 inhibition - 0.9027 90.27%
CYP2D6 inhibition - 0.9345 93.45%
CYP1A2 inhibition + 0.6898 68.98%
CYP2C8 inhibition - 0.8378 83.78%
CYP inhibitory promiscuity - 0.7602 76.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.6186 61.86%
Eye corrosion + 0.9781 97.81%
Eye irritation + 0.8962 89.62%
Skin irritation + 0.8171 81.71%
Skin corrosion - 0.9858 98.58%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6546 65.46%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.6391 63.91%
skin sensitisation + 0.7985 79.85%
Respiratory toxicity - 0.9778 97.78%
Reproductive toxicity - 0.9830 98.30%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.6622 66.22%
Acute Oral Toxicity (c) III 0.8425 84.25%
Estrogen receptor binding + 0.5835 58.35%
Androgen receptor binding - 0.6417 64.17%
Thyroid receptor binding + 0.6536 65.36%
Glucocorticoid receptor binding - 0.6603 66.03%
Aromatase binding - 0.6965 69.65%
PPAR gamma - 0.5559 55.59%
Honey bee toxicity - 0.9620 96.20%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity + 0.8153 81.53%
Fish aquatic toxicity + 0.9762 97.62%

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 95.95% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.56% 92.08%
CHEMBL2581 P07339 Cathepsin D 92.29% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 90.94% 89.63%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.68% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.59% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.82% 96.09%
CHEMBL1781 P11387 DNA topoisomerase I 85.95% 97.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.02% 91.81%
CHEMBL2664 P23526 Adenosylhomocysteinase 84.65% 86.67%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 83.53% 90.75%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.55% 80.78%
CHEMBL3401 O75469 Pregnane X receptor 81.38% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.09% 96.95%
CHEMBL2885 P07451 Carbonic anhydrase III 80.77% 87.45%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.73% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.65% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.65% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.60% 92.86%
CHEMBL1907 P15144 Aminopeptidase N 80.22% 93.31%

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 5364716
NPASS NPC145259