7,14-Diacetyloxytetradec-12-en-8,10-diynyl acetate
| Internal ID | ec57de6a-36ab-4c3e-83a5-ce4eb572746e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 7,14-diacetyloxytetradec-12-en-8,10-diynyl acetate |
| SMILES (Canonical) | CC(=O)OCCCCCCC(C#CC#CC=CCOC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCCCCCCC(C#CC#CC=CCOC(=O)C)OC(=O)C |
| InChI | InChI=1S/C20H26O6/c1-17(21)24-15-11-7-4-5-9-13-20(26-19(3)23)14-10-6-8-12-16-25-18(2)22/h7,11,20H,6,8,10,12,14-16H2,1-3H3 |
| InChI Key | GUPVCILXGOZKNO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9564 | 95.64% |
| Caco-2 | - | 0.5433 | 54.33% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8535 | 85.35% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9286 | 92.86% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7672 | 76.72% |
| P-glycoprotein inhibitior | - | 0.4574 | 45.74% |
| P-glycoprotein substrate | - | 0.7351 | 73.51% |
| CYP3A4 substrate | + | 0.5843 | 58.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.6930 | 69.30% |
| CYP2C9 inhibition | - | 0.8565 | 85.65% |
| CYP2C19 inhibition | - | 0.8864 | 88.64% |
| CYP2D6 inhibition | - | 0.9077 | 90.77% |
| CYP1A2 inhibition | - | 0.8395 | 83.95% |
| CYP2C8 inhibition | - | 0.8368 | 83.68% |
| CYP inhibitory promiscuity | - | 0.7821 | 78.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6523 | 65.23% |
| Carcinogenicity (trinary) | Non-required | 0.7314 | 73.14% |
| Eye corrosion | - | 0.5926 | 59.26% |
| Eye irritation | - | 0.8928 | 89.28% |
| Skin irritation | - | 0.6709 | 67.09% |
| Skin corrosion | - | 0.9878 | 98.78% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3774 | 37.74% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6461 | 64.61% |
| skin sensitisation | - | 0.7270 | 72.70% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7231 | 72.31% |
| Acute Oral Toxicity (c) | III | 0.7617 | 76.17% |
| Estrogen receptor binding | + | 0.5738 | 57.38% |
| Androgen receptor binding | + | 0.5753 | 57.53% |
| Thyroid receptor binding | + | 0.6370 | 63.70% |
| Glucocorticoid receptor binding | + | 0.7065 | 70.65% |
| Aromatase binding | + | 0.5450 | 54.50% |
| PPAR gamma | - | 0.5166 | 51.66% |
| Honey bee toxicity | - | 0.8535 | 85.35% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5624 | 56.24% |
| Fish aquatic toxicity | + | 0.9545 | 95.45% |
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 | 97.58% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.53% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.16% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.79% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.48% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.72% | 97.21% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.61% | 89.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.92% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.31% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.87% | 96.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.08% | 92.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.70% | 92.86% |
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| PubChem | 163036673 |
| LOTUS | LTS0020503 |
| wikiData | Q105020351 |