Octadecyl decanoate

Details

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Internal ID 8de93f72-c8f4-4495-b162-ddce1419342e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name octadecyl decanoate
SMILES (Canonical) CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC
InChI InChI=1S/C28H56O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-30-28(29)26-24-22-20-10-8-6-4-2/h3-27H2,1-2H3
InChI Key ZKGRELFDBYFQAZ-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H56O2
Molecular Weight 424.70 g/mol
Exact Mass 424.42803102 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 13.00
Atomic LogP (AlogP) 9.93
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 25

Synonyms

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stearyl caprate
34689-06-0
Decanoic acid, octadecyl ester
ON71M961DY
WE(18:0/10:0)
EINECS 252-152-4
UNII-ON71M961DY
octadecyl caprate
SCHEMBL1040877
DTXSID3067865
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Octadecyl decanoate

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 + 0.5307 53.07%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6090 60.90%
OATP2B1 inhibitior - 0.8486 84.86%
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 + 0.6621 66.21%
P-glycoprotein inhibitior - 0.7029 70.29%
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 + 0.9733 97.33%
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 - 0.5813 58.13%
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 - 0.8627 86.27%
Androgen receptor binding - 0.8563 85.63%
Thyroid receptor binding - 0.6248 62.48%
Glucocorticoid receptor binding - 0.8512 85.12%
Aromatase binding - 0.7848 78.48%
PPAR gamma - 0.6685 66.85%
Honey bee toxicity - 0.9882 98.82%
Biodegradation + 0.7500 75.00%
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.
Hymenidium davidii

Cross-Links

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PubChem 118716
LOTUS LTS0218105
wikiData Q27285745