[3-(2-Hydroxy-6-methylphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethyldec-2-enoate
| Internal ID | b1f3f1ea-2a51-4794-9c6a-2dea791ef32b |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [3-(2-hydroxy-6-methylphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethyldec-2-enoate |
| SMILES (Canonical) | CCCCCCC(C)C=C(C)C(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)C3=C(C=CC=C3O)C)C |
| SMILES (Isomeric) | CCCCCCC(C)C=C(C)C(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)C3=C(C=CC=C3O)C)C |
| InChI | InChI=1S/C29H34O6/c1-6-7-8-9-11-18(2)14-20(4)28(33)35-29(5)25(31)16-21-15-24(34-17-22(21)27(29)32)26-19(3)12-10-13-23(26)30/h10,12-18,30H,6-9,11H2,1-5H3 |
| InChI Key | DJZXCCZVNHDZCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O6 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [3-(2-Hydroxy-6-methylphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethyldec-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-hydroxy-6-methylphenyl-7-methyl-68-dioxoisochromen-7-yl-24-dimethyldec-2-enoate.jpg "2D Structure of [3-(2-Hydroxy-6-methylphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethyldec-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.6571 | 65.71% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6929 | 69.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8333 | 83.33% |
| OATP1B3 inhibitior | - | 0.2574 | 25.74% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9475 | 94.75% |
| P-glycoprotein inhibitior | + | 0.8347 | 83.47% |
| P-glycoprotein substrate | + | 0.6420 | 64.20% |
| CYP3A4 substrate | + | 0.6920 | 69.20% |
| CYP2C9 substrate | + | 0.6166 | 61.66% |
| CYP2D6 substrate | - | 0.8876 | 88.76% |
| CYP3A4 inhibition | - | 0.7401 | 74.01% |
| CYP2C9 inhibition | - | 0.7213 | 72.13% |
| CYP2C19 inhibition | - | 0.6501 | 65.01% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.6232 | 62.32% |
| CYP2C8 inhibition | + | 0.7769 | 77.69% |
| CYP inhibitory promiscuity | - | 0.5488 | 54.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6710 | 67.10% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | - | 0.6670 | 66.70% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3894 | 38.94% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5626 | 56.26% |
| skin sensitisation | - | 0.8372 | 83.72% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5685 | 56.85% |
| Acute Oral Toxicity (c) | III | 0.4389 | 43.89% |
| Estrogen receptor binding | + | 0.7356 | 73.56% |
| Androgen receptor binding | + | 0.6466 | 64.66% |
| Thyroid receptor binding | - | 0.5171 | 51.71% |
| Glucocorticoid receptor binding | + | 0.7558 | 75.58% |
| Aromatase binding | + | 0.5261 | 52.61% |
| PPAR gamma | + | 0.5969 | 59.69% |
| Honey bee toxicity | - | 0.8656 | 86.56% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6922 | 69.22% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.26% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.54% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.96% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.92% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.90% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.20% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.01% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.59% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.93% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.51% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.51% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.22% | 97.79% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.98% | 91.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.83% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.48% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.54% | 96.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.33% | 98.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.82% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.65% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.60% | 90.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.49% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815902 |
| LOTUS | LTS0255479 |
| wikiData | Q103818456 |