[(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate

Details

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Internal ID 8c15db31-d5e0-4a5a-8c29-c69695959d66
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Triradylcglycerols > Triacylglycerols
IUPAC Name [(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate
SMILES (Canonical) CC=C(C)C(=O)OC(COC(=O)C)COC(=O)CCCCCCC(C)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H](COC(=O)C)COC(=O)CCCCCCC(C)C
InChI InChI=1S/C20H34O6/c1-6-16(4)20(23)26-18(13-24-17(5)21)14-25-19(22)12-10-8-7-9-11-15(2)3/h6,15,18H,7-14H2,1-5H3/b16-6-/t18-/m1/s1
InChI Key FOAWEIORASVSBJ-YWXGMFSMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H34O6
Molecular Weight 370.50 g/mol
Exact Mass 370.23553880 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9599 95.99%
Caco-2 + 0.6538 65.38%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8244 82.44%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.9064 90.64%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7625 76.25%
P-glycoprotein inhibitior - 0.4601 46.01%
P-glycoprotein substrate - 0.7158 71.58%
CYP3A4 substrate + 0.5406 54.06%
CYP2C9 substrate - 0.5914 59.14%
CYP2D6 substrate - 0.9103 91.03%
CYP3A4 inhibition - 0.8633 86.33%
CYP2C9 inhibition - 0.8002 80.02%
CYP2C19 inhibition - 0.7725 77.25%
CYP2D6 inhibition - 0.9286 92.86%
CYP1A2 inhibition - 0.8264 82.64%
CYP2C8 inhibition - 0.9098 90.98%
CYP inhibitory promiscuity - 0.8482 84.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6023 60.23%
Carcinogenicity (trinary) Non-required 0.5242 52.42%
Eye corrosion - 0.7999 79.99%
Eye irritation - 0.7296 72.96%
Skin irritation - 0.5256 52.56%
Skin corrosion - 0.9873 98.73%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7276 72.76%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5283 52.83%
skin sensitisation - 0.8511 85.11%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.9333 93.33%
Mitochondrial toxicity - 0.9250 92.50%
Nephrotoxicity + 0.5811 58.11%
Acute Oral Toxicity (c) IV 0.6628 66.28%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.8758 87.58%
Thyroid receptor binding + 0.5157 51.57%
Glucocorticoid receptor binding - 0.5166 51.66%
Aromatase binding - 0.7724 77.24%
PPAR gamma + 0.5903 59.03%
Honey bee toxicity - 0.8607 86.07%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.5524 55.24%
Fish aquatic toxicity + 0.9758 97.58%

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 96.44% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.97% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.39% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.04% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.22% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.83% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.04% 95.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.45% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.12% 91.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.31% 85.94%
CHEMBL340 P08684 Cytochrome P450 3A4 85.72% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.16% 96.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 84.41% 92.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.04% 93.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 83.99% 92.12%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.44% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.31% 82.69%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.09% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.07% 94.73%
CHEMBL1829 O15379 Histone deacetylase 3 81.67% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.51% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.76% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 80.69% 94.75%

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.
Helichrysum argyrophyllum

Cross-Links

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PubChem 162940960
LOTUS LTS0127664
wikiData Q104998661