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4-O-[[1,4a,5-trimethyl-1-(3-methyl-5-tetracosanoyloxypent-3-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate

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 369888f4-dc02-4ac4-a614-0653ee6e598d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
IUPAC Name 4-O-[[1,4a,5-trimethyl-1-(3-methyl-5-tetracosanoyloxypent-3-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC=C(C)CCC1(C(CCC2(C1CCC=C2C)C)COC(=O)CCC(=O)OC)C
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC=C(C)CCC1(C(CCC2(C1CCC=C2C)C)COC(=O)CCC(=O)OC)C
InChI InChI=1S/C49H86O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-46(51)54-39-36-41(2)34-37-49(5)43(40-55-47(52)33-32-45(50)53-6)35-38-48(4)42(3)29-28-30-44(48)49/h29,36,43-44H,7-28,30-35,37-40H2,1-6H3
InChI Key RGHPNSXNJSQZEL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H86O6
Molecular Weight 771.20 g/mol
Exact Mass 770.64244046 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 17.10
Atomic LogP (AlogP) 14.13
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 32

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-O-[[1,4a,5-trimethyl-1-(3-methyl-5-tetracosanoyloxypent-3-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.7971 79.71%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7121 71.21%
OATP2B1 inhibitior - 0.5725 57.25%
OATP1B1 inhibitior + 0.8548 85.48%
OATP1B3 inhibitior + 0.9541 95.41%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9547 95.47%
P-glycoprotein inhibitior + 0.7654 76.54%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6888 68.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.7133 71.33%
CYP2C9 inhibition - 0.8561 85.61%
CYP2C19 inhibition - 0.6962 69.62%
CYP2D6 inhibition - 0.9026 90.26%
CYP1A2 inhibition - 0.8646 86.46%
CYP2C8 inhibition + 0.6751 67.51%
CYP inhibitory promiscuity - 0.5226 52.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8120 81.20%
Carcinogenicity (trinary) Non-required 0.5653 56.53%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.8775 87.75%
Skin irritation - 0.8032 80.32%
Skin corrosion - 0.9850 98.50%
Ames mutagenesis - 0.8149 81.49%
Human Ether-a-go-go-Related Gene inhibition + 0.7740 77.40%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5601 56.01%
skin sensitisation - 0.8336 83.36%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6503 65.03%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.5257 52.57%
Acute Oral Toxicity (c) IV 0.5088 50.88%
Estrogen receptor binding + 0.7944 79.44%
Androgen receptor binding + 0.5642 56.42%
Thyroid receptor binding - 0.5156 51.56%
Glucocorticoid receptor binding + 0.6840 68.40%
Aromatase binding + 0.6471 64.71%
PPAR gamma + 0.5888 58.88%
Honey bee toxicity - 0.8793 87.93%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.8342 83.42%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.69% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.35% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.52% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.08% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.69% 100.00%
CHEMBL2581 P07339 Cathepsin D 90.71% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 90.55% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.47% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.77% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 89.08% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 88.61% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.31% 92.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.89% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.82% 100.00%
CHEMBL1871 P10275 Androgen Receptor 86.44% 96.43%
CHEMBL2996 Q05655 Protein kinase C delta 86.12% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.05% 97.09%
CHEMBL5028 O14672 ADAM10 85.78% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.71% 97.50%
CHEMBL299 P17252 Protein kinase C alpha 85.20% 98.03%
CHEMBL4072 P07858 Cathepsin B 84.78% 93.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.10% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.09% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.43% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.26% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.91% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.36% 96.00%

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.
Chrysothamnus stylosus

Cross-Links

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PubChem 162844408
LOTUS LTS0108225
wikiData Q105235850