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2-O-[(2R,11S,12R)-2,12-diethyl-11-methylhexadecyl] 1-O-[(2S,11S)-2-ethyl-11-methylhexadecyl] benzene-1,2-dicarboxylate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 06b909ac-5a08-4b10-a0b5-478f3b557c15
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name 2-O-[(2R,11S,12R)-2,12-diethyl-11-methylhexadecyl] 1-O-[(2S,11S)-2-ethyl-11-methylhexadecyl] benzene-1,2-dicarboxylate
SMILES (Canonical) CCCCCC(C)CCCCCCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCCCCCCC(C)C(CC)CCCC
SMILES (Isomeric) CCCCC[C@H](C)CCCCCCCC[C@H](CC)COC(=O)C1=CC=CC=C1C(=O)OC[C@H](CC)CCCCCCCC[C@H](C)[C@H](CC)CCCC
InChI InChI=1S/C48H86O4/c1-8-13-23-30-40(6)31-24-19-15-17-21-26-33-42(10-3)38-51-47(49)45-36-28-29-37-46(45)48(50)52-39-43(11-4)34-27-22-18-16-20-25-32-41(7)44(12-5)35-14-9-2/h28-29,36-37,40-44H,8-27,30-35,38-39H2,1-7H3/t40-,41-,42-,43+,44+/m0/s1
InChI Key BZWNBHUXTVSQOU-LVINFGBXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H86O4
Molecular Weight 727.20 g/mol
Exact Mass 726.65261122 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 19.60
Atomic LogP (AlogP) 15.36
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-O-[(2R,11S,12R)-2,12-diethyl-11-methylhexadecyl] 1-O-[(2S,11S)-2-ethyl-11-methylhexadecyl] benzene-1,2-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9919 99.19%
Caco-2 - 0.8050 80.50%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8662 86.62%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8932 89.32%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9588 95.88%
P-glycoprotein inhibitior + 0.7735 77.35%
P-glycoprotein substrate - 0.5857 58.57%
CYP3A4 substrate + 0.5368 53.68%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8221 82.21%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.7448 74.48%
CYP2C19 inhibition - 0.6310 63.10%
CYP2D6 inhibition - 0.8432 84.32%
CYP1A2 inhibition - 0.6539 65.39%
CYP2C8 inhibition - 0.5866 58.66%
CYP inhibitory promiscuity - 0.6709 67.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6623 66.23%
Carcinogenicity (trinary) Warning 0.5434 54.34%
Eye corrosion - 0.9450 94.50%
Eye irritation - 0.8545 85.45%
Skin irritation - 0.9073 90.73%
Skin corrosion - 0.9939 99.39%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8027 80.27%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.7924 79.24%
Respiratory toxicity - 0.8222 82.22%
Reproductive toxicity + 0.5004 50.04%
Mitochondrial toxicity - 0.9750 97.50%
Nephrotoxicity + 0.6018 60.18%
Acute Oral Toxicity (c) IV 0.7176 71.76%
Estrogen receptor binding + 0.7051 70.51%
Androgen receptor binding + 0.8391 83.91%
Thyroid receptor binding - 0.6317 63.17%
Glucocorticoid receptor binding - 0.4920 49.20%
Aromatase binding - 0.5234 52.34%
PPAR gamma - 0.5150 51.50%
Honey bee toxicity - 0.9506 95.06%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.8841 88.41%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 98.47% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.94% 96.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.44% 85.94%
CHEMBL3401 O75469 Pregnane X receptor 91.32% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.18% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 90.07% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.92% 93.56%
CHEMBL1907 P15144 Aminopeptidase N 87.47% 93.31%
CHEMBL2885 P07451 Carbonic anhydrase III 87.27% 87.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 85.52% 98.03%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.20% 92.08%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.02% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.44% 91.81%
CHEMBL2996 Q05655 Protein kinase C delta 84.40% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.07% 97.29%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.66% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.20% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.91% 96.00%
CHEMBL230 P35354 Cyclooxygenase-2 81.59% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.20% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.15% 100.00%
CHEMBL3891 P07384 Calpain 1 80.06% 93.04%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162987334
LOTUS LTS0246492
wikiData Q104950717