(2,6,6,10-Tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl) acetate
| Internal ID | dba50b12-d2f4-4926-ba22-729078df35a0 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H33NO5/c1-16(29)31-23-9-10-26(4)21(25(23,2)3)8-11-27(5)22(26)13-18-20(33-27)14-19(32-24(18)30)17-7-6-12-28-15-17/h6-7,12,14-15,21-23H,8-11,13H2,1-5H3 |
| InChI Key | SDKNSMCWHHTGRG-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H33NO5 |
| Molecular Weight | 451.60 g/mol |
| Exact Mass | 451.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 74.70 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2,6,6,10-Tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6b6f4c20-85d8-11ee-98b1-8fca80b7d1eb.jpg "2D Structure of (2,6,6,10-Tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | - | 0.6284 | 62.84% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8325 | 83.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8813 | 88.13% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9869 | 98.69% |
| P-glycoprotein inhibitior | + | 0.8111 | 81.11% |
| P-glycoprotein substrate | - | 0.6256 | 62.56% |
| CYP3A4 substrate | + | 0.6791 | 67.91% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8565 | 85.65% |
| CYP3A4 inhibition | + | 0.5151 | 51.51% |
| CYP2C9 inhibition | - | 0.8292 | 82.92% |
| CYP2C19 inhibition | - | 0.6944 | 69.44% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.6049 | 60.49% |
| CYP2C8 inhibition | + | 0.8198 | 81.98% |
| CYP inhibitory promiscuity | - | 0.7634 | 76.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6501 | 65.01% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9425 | 94.25% |
| Skin irritation | - | 0.8125 | 81.25% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8360 | 83.60% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.8882 | 88.82% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7538 | 75.38% |
| Acute Oral Toxicity (c) | III | 0.4614 | 46.14% |
| Estrogen receptor binding | + | 0.8178 | 81.78% |
| Androgen receptor binding | + | 0.6467 | 64.67% |
| Thyroid receptor binding | + | 0.6752 | 67.52% |
| Glucocorticoid receptor binding | + | 0.8166 | 81.66% |
| Aromatase binding | + | 0.7564 | 75.64% |
| PPAR gamma | + | 0.7137 | 71.37% |
| Honey bee toxicity | - | 0.7764 | 77.64% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.21% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.94% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.75% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.42% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.98% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.69% | 96.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.80% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.37% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.17% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.94% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.92% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.89% | 99.23% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.34% | 80.96% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.23% | 97.79% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.17% | 88.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.95% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.33% | 97.50% |
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 | 77387029 |
| LOTUS | LTS0068652 |
| wikiData | Q104197191 |