(1,1-Diacetyloxy-3-formyl-7,11-dimethyldodeca-2,6,10-trien-8-yn-4-yl) acetate
| Internal ID | e115beca-0185-46c8-9432-19758e37ccad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1,1-diacetyloxy-3-formyl-7,11-dimethyldodeca-2,6,10-trien-8-yn-4-yl) acetate |
| SMILES (Canonical) | CC(=CC#CC(=CCC(C(=CC(OC(=O)C)OC(=O)C)C=O)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(=CC#CC(=CCC(C(=CC(OC(=O)C)OC(=O)C)C=O)OC(=O)C)C)C |
| InChI | InChI=1S/C21H26O7/c1-14(2)8-7-9-15(3)10-11-20(26-16(4)23)19(13-22)12-21(27-17(5)24)28-18(6)25/h8,10,12-13,20-21H,11H2,1-6H3 |
| InChI Key | XHCKRICYYQUIMU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | + | 0.5347 | 53.47% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7373 | 73.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8203 | 82.03% |
| P-glycoprotein inhibitior | + | 0.6642 | 66.42% |
| P-glycoprotein substrate | - | 0.8210 | 82.10% |
| CYP3A4 substrate | + | 0.5591 | 55.91% |
| CYP2C9 substrate | - | 0.6029 | 60.29% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.7505 | 75.05% |
| CYP2C9 inhibition | - | 0.7587 | 75.87% |
| CYP2C19 inhibition | - | 0.7572 | 75.72% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | - | 0.8972 | 89.72% |
| CYP2C8 inhibition | - | 0.7421 | 74.21% |
| CYP inhibitory promiscuity | - | 0.6579 | 65.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6151 | 61.51% |
| Carcinogenicity (trinary) | Non-required | 0.6388 | 63.88% |
| Eye corrosion | + | 0.4796 | 47.96% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | - | 0.5744 | 57.44% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3751 | 37.51% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5032 | 50.32% |
| skin sensitisation | + | 0.5475 | 54.75% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6885 | 68.85% |
| Acute Oral Toxicity (c) | III | 0.5089 | 50.89% |
| Estrogen receptor binding | + | 0.7500 | 75.00% |
| Androgen receptor binding | - | 0.6175 | 61.75% |
| Thyroid receptor binding | + | 0.6241 | 62.41% |
| Glucocorticoid receptor binding | + | 0.7020 | 70.20% |
| Aromatase binding | - | 0.5839 | 58.39% |
| PPAR gamma | - | 0.5308 | 53.08% |
| Honey bee toxicity | - | 0.5919 | 59.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7055 | 70.55% |
| Fish aquatic toxicity | + | 0.9441 | 94.41% |
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 | 92.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.71% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.73% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.50% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.46% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.30% | 91.11% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.76% | 97.53% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.50% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73835938 |
| LOTUS | LTS0039699 |
| wikiData | Q105328016 |