9-Hydroxy-10-(1-hydroxyhexa-2,4-dienylidene)-7,9-dimethyl-2-azatricyclo[5.2.2.02,6]undecane-8,11-dione
| Internal ID | 484e0560-41ae-4532-9b50-1ec6a837b1b1 |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | 9-hydroxy-10-(1-hydroxyhexa-2,4-dienylidene)-7,9-dimethyl-2-azatricyclo[5.2.2.02,6]undecane-8,11-dione |
| SMILES (Canonical) | CC=CC=CC(=C1C2C(C(=O)C(C1=O)(C3N2CCC3)C)(C)O)O |
| SMILES (Isomeric) | CC=CC=CC(=C1C2C(C(=O)C(C1=O)(C3N2CCC3)C)(C)O)O |
| InChI | InChI=1S/C18H23NO4/c1-4-5-6-8-11(20)13-14-18(3,23)16(22)17(2,15(13)21)12-9-7-10-19(12)14/h4-6,8,12,14,20,23H,7,9-10H2,1-3H3 |
| InChI Key | OUOBZUSFYFJMTF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H23NO4 |
| Molecular Weight | 317.40 g/mol |
| Exact Mass | 317.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 9-Hydroxy-10-(1-hydroxyhexa-2,4-dienylidene)-7,9-dimethyl-2-azatricyclo[5.2.2.02,6]undecane-8,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9cd78e70-840d-11ee-8750-4fc26fa049b5.jpg "2D Structure of 9-Hydroxy-10-(1-hydroxyhexa-2,4-dienylidene)-7,9-dimethyl-2-azatricyclo[5.2.2.02,6]undecane-8,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8423 | 84.23% |
| Caco-2 | + | 0.5769 | 57.69% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7163 | 71.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6794 | 67.94% |
| BSEP inhibitior | - | 0.7025 | 70.25% |
| P-glycoprotein inhibitior | - | 0.8850 | 88.50% |
| P-glycoprotein substrate | - | 0.7739 | 77.39% |
| CYP3A4 substrate | + | 0.5743 | 57.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8148 | 81.48% |
| CYP3A4 inhibition | - | 0.9765 | 97.65% |
| CYP2C9 inhibition | - | 0.8931 | 89.31% |
| CYP2C19 inhibition | - | 0.9149 | 91.49% |
| CYP2D6 inhibition | - | 0.7726 | 77.26% |
| CYP1A2 inhibition | - | 0.7108 | 71.08% |
| CYP2C8 inhibition | - | 0.8822 | 88.22% |
| CYP inhibitory promiscuity | - | 0.8801 | 88.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4277 | 42.77% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9907 | 99.07% |
| Skin irritation | - | 0.7034 | 70.34% |
| Skin corrosion | - | 0.9080 | 90.80% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6478 | 64.78% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8324 | 83.24% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5468 | 54.68% |
| Acute Oral Toxicity (c) | III | 0.6197 | 61.97% |
| Estrogen receptor binding | + | 0.6804 | 68.04% |
| Androgen receptor binding | + | 0.6282 | 62.82% |
| Thyroid receptor binding | - | 0.5740 | 57.40% |
| Glucocorticoid receptor binding | + | 0.6383 | 63.83% |
| Aromatase binding | + | 0.6438 | 64.38% |
| PPAR gamma | + | 0.6329 | 63.29% |
| Honey bee toxicity | - | 0.9274 | 92.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8028 | 80.28% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.78% | 83.82% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 96.19% | 95.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.56% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.96% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.55% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.41% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.25% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.57% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.24% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.15% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.82% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.78% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.04% | 92.97% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.60% | 90.24% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.92% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.09% | 99.23% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.58% | 91.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.02% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162816722 |
| LOTUS | LTS0000208 |
| wikiData | Q105200314 |