(18-Hydroxy-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) propanoate
| Internal ID | dc73bee3-2507-45b9-9425-abcb40d3ce7f |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (18-hydroxy-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) propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35NO6/c1-6-21(30)34-20-10-11-27(4)19(26(20,2)3)9-12-28(5)24(27)23(31)22-18(35-28)14-17(33-25(22)32)16-8-7-13-29-15-16/h7-8,13-15,19-20,23-24,31H,6,9-12H2,1-5H3 |
| InChI Key | SXJTWYINRPVQFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35NO6 |
| Molecular Weight | 481.60 g/mol |
| Exact Mass | 481.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 95.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (18-Hydroxy-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) propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a72b7080-874f-11ee-97a7-e795a64f1890.jpg "2D Structure of (18-Hydroxy-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) propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9594 | 95.94% |
| Caco-2 | - | 0.7013 | 70.13% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8238 | 82.38% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.8628 | 86.28% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9953 | 99.53% |
| P-glycoprotein inhibitior | + | 0.7838 | 78.38% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6926 | 69.26% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8451 | 84.51% |
| CYP3A4 inhibition | - | 0.5493 | 54.93% |
| CYP2C9 inhibition | - | 0.7868 | 78.68% |
| CYP2C19 inhibition | - | 0.7076 | 70.76% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.7002 | 70.02% |
| CYP2C8 inhibition | + | 0.8629 | 86.29% |
| CYP inhibitory promiscuity | - | 0.5939 | 59.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9476 | 94.76% |
| Skin irritation | - | 0.8321 | 83.21% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8106 | 81.06% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5577 | 55.77% |
| skin sensitisation | - | 0.8975 | 89.75% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9492 | 94.92% |
| Acute Oral Toxicity (c) | III | 0.4993 | 49.93% |
| Estrogen receptor binding | + | 0.8714 | 87.14% |
| Androgen receptor binding | + | 0.6722 | 67.22% |
| Thyroid receptor binding | + | 0.6726 | 67.26% |
| Glucocorticoid receptor binding | + | 0.7792 | 77.92% |
| Aromatase binding | + | 0.7746 | 77.46% |
| PPAR gamma | + | 0.7263 | 72.63% |
| Honey bee toxicity | - | 0.7880 | 78.80% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 98.03% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.26% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.76% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.02% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.46% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.64% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.20% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL4465 | O75908 | Acyl coenzyme A:cholesterol acyltransferase 2 | 87.90% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.70% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.01% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.23% | 95.89% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.22% | 88.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.33% | 99.23% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 83.80% | 87.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.63% | 99.17% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.48% | 89.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.01% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 80.89% | 97.50% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.22% | 88.84% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85103851 |
| LOTUS | LTS0226723 |
| wikiData | Q104197749 |