Octyl hexanoate

Details

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Internal ID b4c934ec-f2d5-46ef-a7f9-1a64405d684c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name octyl hexanoate
SMILES (Canonical) CCCCCCCCOC(=O)CCCCC
SMILES (Isomeric) CCCCCCCCOC(=O)CCCCC
InChI InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3
InChI Key CMNMHJVRZHGAAK-UHFFFAOYSA-N
Popularity 36 references in papers

Physical and Chemical Properties

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Molecular Formula C14H28O2
Molecular Weight 228.37 g/mol
Exact Mass 228.208930132 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.47
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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4887-30-3
n-OCTYL CAPROATE
OCTYL CAPROATE
Hexanoic acid, octyl ester
NSC-53816
19B54293W4
WE(8:0/6:0)
n-octyl hexanoate
Octyl hexanoate #
UNII-19B54293W4
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Octyl hexanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 + 0.9448 94.48%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6090 60.90%
OATP2B1 inhibitior - 0.8418 84.18%
OATP1B1 inhibitior + 0.9282 92.82%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6195 61.95%
P-glycoprotein inhibitior - 0.9512 95.12%
P-glycoprotein substrate - 0.9492 94.92%
CYP3A4 substrate - 0.6020 60.20%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8679 86.79%
CYP3A4 inhibition - 0.9513 95.13%
CYP2C9 inhibition - 0.9277 92.77%
CYP2C19 inhibition - 0.9391 93.91%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.8862 88.62%
CYP inhibitory promiscuity - 0.8517 85.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.6625 66.25%
Eye corrosion + 0.9870 98.70%
Eye irritation + 0.9862 98.62%
Skin irritation - 0.6447 64.47%
Skin corrosion - 0.9941 99.41%
Ames mutagenesis - 0.9900 99.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3798 37.98%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5535 55.35%
skin sensitisation + 0.7184 71.84%
Respiratory toxicity - 0.9889 98.89%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.5915 59.15%
Acute Oral Toxicity (c) III 0.8356 83.56%
Estrogen receptor binding - 0.8947 89.47%
Androgen receptor binding - 0.8619 86.19%
Thyroid receptor binding - 0.7405 74.05%
Glucocorticoid receptor binding - 0.8620 86.20%
Aromatase binding - 0.9008 90.08%
PPAR gamma - 0.6660 66.60%
Honey bee toxicity - 0.9882 98.82%
Biodegradation + 0.9250 92.50%
Crustacea aquatic toxicity + 0.7618 76.18%
Fish aquatic toxicity + 0.9484 94.84%

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 96.91% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.74% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.37% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.20% 85.94%
CHEMBL230 P35354 Cyclooxygenase-2 90.93% 89.63%
CHEMBL2581 P07339 Cathepsin D 89.09% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 87.08% 98.03%
CHEMBL2885 P07451 Carbonic anhydrase III 84.93% 87.45%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.01% 96.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.53% 91.81%
CHEMBL5255 O00206 Toll-like receptor 4 83.45% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.92% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.62% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.24% 100.00%

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.
Cannabis sativa
Heracleum antasiaticum
Heracleum persicum
Tordylium apulum

Cross-Links

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PubChem 21006
LOTUS LTS0000119
wikiData Q27252089