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4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate

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 82285808-3234-4084-9b26-dff9cbb08190
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
IUPAC Name 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(35)36-26-21-22-28(2)30-27-33(4,5)31(30)25-24-29(3)34/h10-11,13-14,30-31H,2,6-9,12,15-27H2,1,3-5H3/b11-10-,14-13-/t30-,31-/m0/s1
InChI Key FNYDLNLBDSWCRW-WCUBTSRTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H56O3
Molecular Weight 500.80 g/mol
Exact Mass 500.42294564 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 10.50
Atomic LogP (AlogP) 9.71
H-Bond Acceptor 3
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-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 - 0.6986 69.86%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8326 83.26%
OATP2B1 inhibitior - 0.5759 57.59%
OATP1B1 inhibitior + 0.7591 75.91%
OATP1B3 inhibitior + 0.9061 90.61%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9544 95.44%
P-glycoprotein inhibitior + 0.7061 70.61%
P-glycoprotein substrate - 0.5742 57.42%
CYP3A4 substrate + 0.6628 66.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition - 0.5325 53.25%
CYP2C9 inhibition - 0.7304 73.04%
CYP2C19 inhibition - 0.6575 65.75%
CYP2D6 inhibition - 0.8974 89.74%
CYP1A2 inhibition - 0.6997 69.97%
CYP2C8 inhibition + 0.5915 59.15%
CYP inhibitory promiscuity - 0.6637 66.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6523 65.23%
Carcinogenicity (trinary) Warning 0.5100 51.00%
Eye corrosion - 0.9281 92.81%
Eye irritation - 0.8511 85.11%
Skin irritation - 0.6251 62.51%
Skin corrosion - 0.9849 98.49%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7025 70.25%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation + 0.5397 53.97%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.7497 74.97%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity + 0.5398 53.98%
Acute Oral Toxicity (c) III 0.6774 67.74%
Estrogen receptor binding + 0.7587 75.87%
Androgen receptor binding - 0.5202 52.02%
Thyroid receptor binding - 0.6616 66.16%
Glucocorticoid receptor binding + 0.5984 59.84%
Aromatase binding - 0.5844 58.44%
PPAR gamma - 0.5842 58.42%
Honey bee toxicity - 0.8694 86.94%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7878 78.78%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.42% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.05% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.72% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.92% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.71% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.54% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 90.49% 89.63%
CHEMBL5255 O00206 Toll-like receptor 4 90.42% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.89% 92.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.63% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.55% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.37% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.98% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 86.85% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.70% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.14% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.43% 96.95%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 85.21% 90.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.10% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 84.34% 97.79%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.03% 92.08%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.96% 96.00%
CHEMBL4040 P28482 MAP kinase ERK2 83.93% 83.82%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.17% 96.38%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.06% 92.32%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.63% 86.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.06% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.94% 89.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 80.92% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.74% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.54% 97.09%

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 57403343
LOTUS LTS0261607
wikiData Q104998608