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Citronellyl myristate

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 bfe9db73-f8e7-4130-a81b-bc6942dfa2ba
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
IUPAC Name 3,7-dimethyloct-6-enyl tetradecanoate
SMILES (Canonical) CCCCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
SMILES (Isomeric) CCCCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChI InChI=1S/C24H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-19-24(25)26-21-20-23(4)18-16-17-22(2)3/h17,23H,5-16,18-21H2,1-4H3
InChI Key MIBQSCZCOKDSJG-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H46O2
Molecular Weight 366.60 g/mol
Exact Mass 366.349780706 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.00
Atomic LogP (AlogP) 8.00
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 18

Synonyms

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Citronellol myristate
3,7-Dimethyloct-6-en-1-yl tetradecanoate
SCHEMBL23700053
6-Octen-1-ol, 3,7-dimethyl-, myristate
3,7-DIMETHYL-6-OCTENYL TETRADECANOATE
Myristic acid, 3,7-dimethyl-6-octenyl ester
Tetradecanoic acid, 3,7-dimethyl-6-octenyl ester
Tetradecanoic acid, 3,7-dimethyl-6-octen-1-yl ester

2D Structure

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2D Structure of Citronellyl myristate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9968 99.68%
Caco-2 + 0.7150 71.50%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5488 54.88%
OATP2B1 inhibitior - 0.8522 85.22%
OATP1B1 inhibitior + 0.9115 91.15%
OATP1B3 inhibitior + 0.9094 90.94%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8708 87.08%
P-glycoprotein inhibitior - 0.6495 64.95%
P-glycoprotein substrate - 0.8111 81.11%
CYP3A4 substrate + 0.5122 51.22%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition - 0.9267 92.67%
CYP2C9 inhibition - 0.9105 91.05%
CYP2C19 inhibition - 0.8736 87.36%
CYP2D6 inhibition - 0.9284 92.84%
CYP1A2 inhibition - 0.6823 68.23%
CYP2C8 inhibition - 0.9278 92.78%
CYP inhibitory promiscuity - 0.6530 65.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.5336 53.36%
Eye corrosion + 0.7056 70.56%
Eye irritation + 0.8096 80.96%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9912 99.12%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6751 67.51%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.6074 60.74%
Respiratory toxicity - 0.8667 86.67%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity + 0.5230 52.30%
Acute Oral Toxicity (c) IV 0.4928 49.28%
Estrogen receptor binding - 0.8065 80.65%
Androgen receptor binding - 0.8182 81.82%
Thyroid receptor binding + 0.5602 56.02%
Glucocorticoid receptor binding - 0.6158 61.58%
Aromatase binding - 0.7107 71.07%
PPAR gamma - 0.6265 62.65%
Honey bee toxicity - 0.9520 95.20%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity + 0.5718 57.18%
Fish aquatic toxicity + 0.9876 98.76%

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 97.44% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 97.34% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 96.95% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.53% 97.29%
CHEMBL2581 P07339 Cathepsin D 96.03% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.69% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.63% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.94% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 92.28% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.80% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.96% 93.56%
CHEMBL2885 P07451 Carbonic anhydrase III 89.83% 87.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.92% 91.81%
CHEMBL202 P00374 Dihydrofolate reductase 87.76% 89.92%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.15% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.87% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.14% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.08% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.89% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 84.61% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 83.83% 94.73%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.33% 82.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.17% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.95% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.77% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.00% 92.50%
CHEMBL1907 P15144 Aminopeptidase N 81.94% 93.31%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.33% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 80.49% 97.79%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.49% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.04% 97.25%

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.
Daphne odora

Cross-Links

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PubChem 85793156
LOTUS LTS0238352
wikiData Q104253749