Benzyl octacosanoate

Details

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Internal ID c41ac2b6-5a88-4739-9490-19eba8a55b1a
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
IUPAC Name benzyl octacosanoate
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI InChI=1S/C35H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-35(36)37-33-34-30-27-26-28-31-34/h26-28,30-31H,2-25,29,32-33H2,1H3
InChI Key ZNQFQCYMBZOKPV-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62O2
Molecular Weight 514.90 g/mol
Exact Mass 514.47498122 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 15.40
Atomic LogP (AlogP) 11.89
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 28

Synonyms

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104899-76-5
DTXSID70761636

2D Structure

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2D Structure of Benzyl octacosanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.7151 71.51%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4894 48.94%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8901 89.01%
OATP1B3 inhibitior + 0.9221 92.21%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7463 74.63%
P-glycoprotein inhibitior - 0.5299 52.99%
P-glycoprotein substrate - 0.9350 93.50%
CYP3A4 substrate - 0.6083 60.83%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate - 0.8350 83.50%
CYP3A4 inhibition - 0.9181 91.81%
CYP2C9 inhibition - 0.8565 85.65%
CYP2C19 inhibition - 0.6964 69.64%
CYP2D6 inhibition - 0.8593 85.93%
CYP1A2 inhibition + 0.7021 70.21%
CYP2C8 inhibition + 0.4695 46.95%
CYP inhibitory promiscuity - 0.7082 70.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5750 57.50%
Eye corrosion + 0.6538 65.38%
Eye irritation + 0.5606 56.06%
Skin irritation - 0.5110 51.10%
Skin corrosion - 0.9941 99.41%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7762 77.62%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5556 55.56%
skin sensitisation - 0.5362 53.62%
Respiratory toxicity - 0.9889 98.89%
Reproductive toxicity - 0.7356 73.56%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity - 0.6672 66.72%
Acute Oral Toxicity (c) III 0.8180 81.80%
Estrogen receptor binding + 0.5415 54.15%
Androgen receptor binding - 0.7583 75.83%
Thyroid receptor binding - 0.5680 56.80%
Glucocorticoid receptor binding - 0.6075 60.75%
Aromatase binding - 0.6563 65.63%
PPAR gamma - 0.6468 64.68%
Honey bee toxicity - 0.9873 98.73%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.7350 73.50%
Fish aquatic toxicity + 0.9920 99.20%

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 98.05% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.56% 92.08%
CHEMBL221 P23219 Cyclooxygenase-1 95.36% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.45% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.52% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.21% 94.62%
CHEMBL3401 O75469 Pregnane X receptor 83.50% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.44% 95.50%
CHEMBL3891 P07384 Calpain 1 83.06% 93.04%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.44% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.29% 97.64%
CHEMBL240 Q12809 HERG 82.03% 89.76%

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.
Simmondsia chinensis

Cross-Links

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PubChem 71333361
LOTUS LTS0047994
wikiData Q82716572