[(1S,2R,5S,7S)-9-hydroxy-2,6,6,8-tetramethyl-10,11-dioxo-7-tricyclo[5.3.1.01,5]undec-8-enyl] (E)-2-methylbut-2-enoate
| Internal ID | a31b6c93-bae1-4b8e-92f9-0c95a112f387 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids |
| IUPAC Name | [(1S,2R,5S,7S)-9-hydroxy-2,6,6,8-tetramethyl-10,11-dioxo-7-tricyclo[5.3.1.01,5]undec-8-enyl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC12C(=C(C(=O)C3(C1=O)C(CCC3C2(C)C)C)O)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@]12C(=C(C(=O)[C@]3(C1=O)[C@@H](CC[C@H]3C2(C)C)C)O)C |
| InChI | InChI=1S/C20H26O5/c1-7-10(2)16(23)25-20-12(4)14(21)15(22)19(17(20)24)11(3)8-9-13(19)18(20,5)6/h7,11,13,21H,8-9H2,1-6H3/b10-7+/t11-,13+,19+,20+/m1/s1 |
| InChI Key | CNSCLIJSQQBULZ-QARVDNRCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5S,7S)-9-hydroxy-2,6,6,8-tetramethyl-10,11-dioxo-7-tricyclo[5.3.1.01,5]undec-8-enyl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a44e44d0-8531-11ee-aded-e18cb060942f.jpg "2D Structure of [(1S,2R,5S,7S)-9-hydroxy-2,6,6,8-tetramethyl-10,11-dioxo-7-tricyclo[5.3.1.01,5]undec-8-enyl] (E)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.6507 | 65.07% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7001 | 70.01% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.8890 | 88.90% |
| MATE1 inhibitior | + | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8132 | 81.32% |
| P-glycoprotein inhibitior | - | 0.7300 | 73.00% |
| P-glycoprotein substrate | - | 0.7345 | 73.45% |
| CYP3A4 substrate | + | 0.6218 | 62.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.8560 | 85.60% |
| CYP2C9 inhibition | - | 0.6875 | 68.75% |
| CYP2C19 inhibition | - | 0.8592 | 85.92% |
| CYP2D6 inhibition | - | 0.9214 | 92.14% |
| CYP1A2 inhibition | - | 0.6720 | 67.20% |
| CYP2C8 inhibition | - | 0.7044 | 70.44% |
| CYP inhibitory promiscuity | - | 0.9389 | 93.89% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5520 | 55.20% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9105 | 91.05% |
| Skin irritation | + | 0.5778 | 57.78% |
| Skin corrosion | - | 0.9099 | 90.99% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5981 | 59.81% |
| skin sensitisation | - | 0.5466 | 54.66% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5841 | 58.41% |
| Acute Oral Toxicity (c) | III | 0.5388 | 53.88% |
| Estrogen receptor binding | + | 0.7642 | 76.42% |
| Androgen receptor binding | + | 0.5737 | 57.37% |
| Thyroid receptor binding | + | 0.5963 | 59.63% |
| Glucocorticoid receptor binding | + | 0.7937 | 79.37% |
| Aromatase binding | + | 0.6487 | 64.87% |
| PPAR gamma | + | 0.7584 | 75.84% |
| Honey bee toxicity | - | 0.7990 | 79.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.29% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.63% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.75% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.70% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.67% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.70% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.06% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.36% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.10% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.43% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.53% | 93.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.42% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.38% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.34% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.21% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163038356 |
| LOTUS | LTS0012599 |
| wikiData | Q104966324 |