(5-Acetyloxy-8,8,10-trimethyl-2-tricyclo[4.3.2.02,5]undec-10-enyl)methyl acetate
| Internal ID | e7eacf59-d475-46ea-a4a9-5a5515ab9892 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | (5-acetyloxy-8,8,10-trimethyl-2-tricyclo[4.3.2.02,5]undec-10-enyl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O4/c1-12-8-15-9-17(4,5)10-16(12)18(11-22-13(2)20)6-7-19(15,18)23-14(3)21/h8,15-16H,6-7,9-11H2,1-5H3 |
| InChI Key | GCQUDZLCPBOSGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5-Acetyloxy-8,8,10-trimethyl-2-tricyclo[4.3.2.02,5]undec-10-enyl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5-acetyloxy-8810-trimethyl-2-tricyclo432025undec-10-enylmethyl-acetate.jpg "2D Structure of (5-Acetyloxy-8,8,10-trimethyl-2-tricyclo[4.3.2.02,5]undec-10-enyl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7449 | 74.49% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8344 | 83.44% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9025 | 90.25% |
| OATP1B3 inhibitior | + | 0.8769 | 87.69% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6437 | 64.37% |
| P-glycoprotein inhibitior | - | 0.7634 | 76.34% |
| P-glycoprotein substrate | - | 0.8203 | 82.03% |
| CYP3A4 substrate | + | 0.5770 | 57.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8305 | 83.05% |
| CYP2C9 inhibition | - | 0.6885 | 68.85% |
| CYP2C19 inhibition | - | 0.7758 | 77.58% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.7108 | 71.08% |
| CYP2C8 inhibition | - | 0.7624 | 76.24% |
| CYP inhibitory promiscuity | - | 0.8899 | 88.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5384 | 53.84% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.6668 | 66.68% |
| Skin irritation | - | 0.6148 | 61.48% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6804 | 68.04% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5263 | 52.63% |
| skin sensitisation | - | 0.6859 | 68.59% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4673 | 46.73% |
| Acute Oral Toxicity (c) | III | 0.6457 | 64.57% |
| Estrogen receptor binding | + | 0.7847 | 78.47% |
| Androgen receptor binding | + | 0.5382 | 53.82% |
| Thyroid receptor binding | + | 0.5557 | 55.57% |
| Glucocorticoid receptor binding | - | 0.5661 | 56.61% |
| Aromatase binding | - | 0.4895 | 48.95% |
| PPAR gamma | + | 0.5387 | 53.87% |
| Honey bee toxicity | - | 0.8055 | 80.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6505 | 65.05% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 98.45% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.84% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.56% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.71% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.44% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.55% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 82.03% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.48% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.14% | 100.00% |
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compound!
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| PubChem | 73837029 |
| LOTUS | LTS0217222 |
| wikiData | Q105006422 |