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[4-Acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] hexadecanoate

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 7555a04f-798c-43d3-9f13-1e55917b3422
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
IUPAC Name [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] hexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(38)39-27-26-33(28-40-31(5)36)34(41-32(6)37)25-24-30(4)22-20-21-29(2)3/h21,24,28,34H,7-19,23,25-27H2,1-6H3
InChI Key RQPQXWZBYYJLQN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O6
Molecular Weight 572.80 g/mol
Exact Mass 572.40768950 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 11.60
Atomic LogP (AlogP) 9.09
H-Bond Acceptor 6
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 [4-Acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9857 98.57%
Caco-2 - 0.7153 71.53%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8081 80.81%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8490 84.90%
OATP1B3 inhibitior + 0.9465 94.65%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9887 98.87%
P-glycoprotein inhibitior + 0.7985 79.85%
P-glycoprotein substrate - 0.5599 55.99%
CYP3A4 substrate + 0.6239 62.39%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8699 86.99%
CYP3A4 inhibition - 0.6177 61.77%
CYP2C9 inhibition - 0.7212 72.12%
CYP2C19 inhibition - 0.6822 68.22%
CYP2D6 inhibition - 0.9025 90.25%
CYP1A2 inhibition - 0.7072 70.72%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.5891 58.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5923 59.23%
Carcinogenicity (trinary) Non-required 0.5847 58.47%
Eye corrosion - 0.8454 84.54%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.6371 63.71%
Skin corrosion - 0.9771 97.71%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6951 69.51%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5199 51.99%
skin sensitisation - 0.8723 87.23%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.9778 97.78%
Mitochondrial toxicity - 0.9250 92.50%
Nephrotoxicity + 0.5429 54.29%
Acute Oral Toxicity (c) III 0.5161 51.61%
Estrogen receptor binding + 0.7506 75.06%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.6111 61.11%
Glucocorticoid receptor binding + 0.6321 63.21%
Aromatase binding - 0.5661 56.61%
PPAR gamma - 0.5783 57.83%
Honey bee toxicity - 0.8036 80.36%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6418 64.18%
Fish aquatic toxicity + 0.9938 99.38%

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 96.99% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.86% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 96.62% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.58% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.34% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.12% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 90.44% 90.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.65% 95.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.15% 92.86%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.06% 91.81%
CHEMBL299 P17252 Protein kinase C alpha 86.44% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.73% 93.56%
CHEMBL2885 P07451 Carbonic anhydrase III 85.56% 87.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.84% 97.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.37% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.37% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.91% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.70% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.65% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.41% 100.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 83.19% 92.12%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.95% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.70% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.53% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 82.17% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.00% 89.34%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.00% 92.29%

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.
There are no matching plants.

Cross-Links

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PubChem 73812657
LOTUS LTS0239698
wikiData Q105243507