(3,6,6-trimethyl-13-oxo-12-oxatetracyclo[8.3.0.01,3.04,8]tridec-9-en-7-yl) N-(2,2,2-trichloroacetyl)carbamate
| Internal ID | 0181dcb1-fa94-46bf-b74b-89ed8d316d6c |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3,6,6-trimethyl-13-oxo-12-oxatetracyclo[8.3.0.01,3.04,8]tridec-9-en-7-yl) N-(2,2,2-trichloroacetyl)carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20Cl3NO5/c1-15(2)5-10-9(11(15)27-14(25)22-12(23)18(19,20)21)4-8-6-26-13(24)17(8)7-16(10,17)3/h4,9-11H,5-7H2,1-3H3,(H,22,23,25) |
| InChI Key | FMQSLRCMVAPXEW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20Cl3NO5 |
| Molecular Weight | 436.70 g/mol |
| Exact Mass | 435.040706 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3,6,6-trimethyl-13-oxo-12-oxatetracyclo[8.3.0.01,3.04,8]tridec-9-en-7-yl) N-(2,2,2-trichloroacetyl)carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/89b04220-85f5-11ee-a052-012f94fb1b3e.jpg "2D Structure of (3,6,6-trimethyl-13-oxo-12-oxatetracyclo[8.3.0.01,3.04,8]tridec-9-en-7-yl) N-(2,2,2-trichloroacetyl)carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | - | 0.6638 | 66.38% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5461 | 54.61% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5676 | 56.76% |
| P-glycoprotein inhibitior | - | 0.5886 | 58.86% |
| P-glycoprotein substrate | - | 0.6390 | 63.90% |
| CYP3A4 substrate | + | 0.6819 | 68.19% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8401 | 84.01% |
| CYP3A4 inhibition | - | 0.7572 | 75.72% |
| CYP2C9 inhibition | - | 0.6465 | 64.65% |
| CYP2C19 inhibition | - | 0.6023 | 60.23% |
| CYP2D6 inhibition | - | 0.9032 | 90.32% |
| CYP1A2 inhibition | - | 0.5915 | 59.15% |
| CYP2C8 inhibition | - | 0.6170 | 61.70% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7644 | 76.44% |
| Carcinogenicity (trinary) | Non-required | 0.4924 | 49.24% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.9790 | 97.90% |
| Skin irritation | - | 0.7351 | 73.51% |
| Skin corrosion | - | 0.9077 | 90.77% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6837 | 68.37% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.7198 | 71.98% |
| skin sensitisation | - | 0.8021 | 80.21% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8275 | 82.75% |
| Acute Oral Toxicity (c) | III | 0.4890 | 48.90% |
| Estrogen receptor binding | + | 0.7833 | 78.33% |
| Androgen receptor binding | + | 0.7116 | 71.16% |
| Thyroid receptor binding | + | 0.6968 | 69.68% |
| Glucocorticoid receptor binding | + | 0.7574 | 75.74% |
| Aromatase binding | + | 0.7454 | 74.54% |
| PPAR gamma | + | 0.6236 | 62.36% |
| Honey bee toxicity | - | 0.7723 | 77.23% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 94.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.92% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.35% | 96.77% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.77% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.36% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.45% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.34% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.94% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.92% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.77% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.69% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.71% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.12% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163008307 |
| LOTUS | LTS0191887 |
| wikiData | Q104997984 |