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[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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 e562663f-3f64-4ed0-a2ef-d6b37bd80fa3
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
IUPAC Name [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H64O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-39(41)42-34-32-36(3)27-24-26-35(2)30-31-38-37(4)28-25-33-40(38,5)6/h11-12,14-15,17-18,20-21,26,28,32,38H,7-10,13,16,19,22-25,27,29-31,33-34H2,1-6H3/b12-11-,15-14-,18-17-,21-20-,35-26+,36-32+/t38-/m1/s1
InChI Key DYUDTOIGVQJYHZ-SQDXHHMESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O2
Molecular Weight 576.90 g/mol
Exact Mass 576.49063128 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 13.00
Atomic LogP (AlogP) 12.51
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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 - 0.7530 75.30%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6731 67.31%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.7456 74.56%
OATP1B3 inhibitior + 0.8223 82.23%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9888 98.88%
P-glycoprotein inhibitior + 0.7646 76.46%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6807 68.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition - 0.8487 84.87%
CYP2C9 inhibition - 0.8807 88.07%
CYP2C19 inhibition - 0.7576 75.76%
CYP2D6 inhibition - 0.8891 88.91%
CYP1A2 inhibition - 0.7442 74.42%
CYP2C8 inhibition + 0.7209 72.09%
CYP inhibitory promiscuity - 0.5215 52.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Warning 0.5686 56.86%
Eye corrosion - 0.9242 92.42%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.6435 64.35%
Skin corrosion - 0.9955 99.55%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7196 71.96%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation + 0.6833 68.33%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.5250 52.50%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity - 0.5842 58.42%
Acute Oral Toxicity (c) IV 0.6306 63.06%
Estrogen receptor binding + 0.6710 67.10%
Androgen receptor binding - 0.6103 61.03%
Thyroid receptor binding - 0.5385 53.85%
Glucocorticoid receptor binding + 0.6641 66.41%
Aromatase binding - 0.5382 53.82%
PPAR gamma + 0.5584 55.84%
Honey bee toxicity - 0.8852 88.52%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7453 74.53%
Fish aquatic toxicity + 0.9971 99.71%

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
CHEMBL230 P35354 Cyclooxygenase-2 98.36% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.52% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.39% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.71% 92.08%
CHEMBL2581 P07339 Cathepsin D 93.54% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 92.63% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.85% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.85% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.79% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.67% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 86.76% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.24% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.85% 96.61%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 84.71% 90.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.16% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.57% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.46% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.03% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 81.43% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.41% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.10% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.87% 94.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.79% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.14% 95.56%

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 162937282
LOTUS LTS0171266
wikiData Q104991582