Deca-1,8-dien-3,6-diyn-5-yl acetate
| Internal ID | ef4d7f0b-b4b3-4e79-86e5-eedf62519aa2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | deca-1,8-dien-3,6-diyn-5-yl acetate |
| SMILES (Canonical) | CC=CC#CC(C#CC=C)OC(=O)C |
| SMILES (Isomeric) | CC=CC#CC(C#CC=C)OC(=O)C |
| InChI | InChI=1S/C12H12O2/c1-4-6-8-10-12(9-7-5-2)14-11(3)13/h4-6,12H,2H2,1,3H3 |
| InChI Key | AICSRABMYGTSBV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12O2 |
| Molecular Weight | 188.22 g/mol |
| Exact Mass | 188.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.5782 | 57.82% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6517 | 65.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | + | 0.9631 | 96.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8436 | 84.36% |
| P-glycoprotein inhibitior | - | 0.9331 | 93.31% |
| P-glycoprotein substrate | - | 0.9548 | 95.48% |
| CYP3A4 substrate | - | 0.5204 | 52.04% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.8343 | 83.43% |
| CYP2C9 inhibition | - | 0.8986 | 89.86% |
| CYP2C19 inhibition | - | 0.8288 | 82.88% |
| CYP2D6 inhibition | - | 0.9626 | 96.26% |
| CYP1A2 inhibition | - | 0.7728 | 77.28% |
| CYP2C8 inhibition | - | 0.8953 | 89.53% |
| CYP inhibitory promiscuity | - | 0.7956 | 79.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6957 | 69.57% |
| Carcinogenicity (trinary) | Non-required | 0.6361 | 63.61% |
| Eye corrosion | + | 0.9798 | 97.98% |
| Eye irritation | - | 0.6901 | 69.01% |
| Skin irritation | + | 0.7816 | 78.16% |
| Skin corrosion | - | 0.5824 | 58.24% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6375 | 63.75% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5157 | 51.57% |
| skin sensitisation | + | 0.9174 | 91.74% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6112 | 61.12% |
| Acute Oral Toxicity (c) | III | 0.7669 | 76.69% |
| Estrogen receptor binding | - | 0.6935 | 69.35% |
| Androgen receptor binding | - | 0.8002 | 80.02% |
| Thyroid receptor binding | - | 0.6172 | 61.72% |
| Glucocorticoid receptor binding | - | 0.4773 | 47.73% |
| Aromatase binding | - | 0.5420 | 54.20% |
| PPAR gamma | - | 0.7081 | 70.81% |
| Honey bee toxicity | - | 0.5200 | 52.00% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8459 | 84.59% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 91.89% | 89.76% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.87% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.21% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.74% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.72% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.38% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162898329 |
| LOTUS | LTS0241770 |
| wikiData | Q104912640 |