2-[2-(1,3-Dimethyl-2-methylidenecyclohexyl)ethyl]-8-methoxy-2-methylchromene-5,6-diol
| Internal ID | 7b0aec09-16f0-4ce1-b1a1-7463e51447d3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 2-[2-(1,3-dimethyl-2-methylidenecyclohexyl)ethyl]-8-methoxy-2-methylchromene-5,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-14-7-6-9-21(3,15(14)2)11-12-22(4)10-8-16-19(24)17(23)13-18(25-5)20(16)26-22/h8,10,13-14,23-24H,2,6-7,9,11-12H2,1,3-5H3 |
| InChI Key | WMSMWNWYHIYDCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[2-(1,3-Dimethyl-2-methylidenecyclohexyl)ethyl]-8-methoxy-2-methylchromene-5,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-13-dimethyl-2-methylidenecyclohexylethyl-8-methoxy-2-methylchromene-56-diol.jpg "2D Structure of 2-[2-(1,3-Dimethyl-2-methylidenecyclohexyl)ethyl]-8-methoxy-2-methylchromene-5,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9609 | 96.09% |
| Caco-2 | + | 0.6450 | 64.50% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6115 | 61.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7853 | 78.53% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein inhibitior | - | 0.7087 | 70.87% |
| P-glycoprotein substrate | - | 0.5314 | 53.14% |
| CYP3A4 substrate | + | 0.6538 | 65.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6790 | 67.90% |
| CYP3A4 inhibition | - | 0.8212 | 82.12% |
| CYP2C9 inhibition | - | 0.8615 | 86.15% |
| CYP2C19 inhibition | - | 0.6473 | 64.73% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | + | 0.5639 | 56.39% |
| CYP2C8 inhibition | + | 0.6619 | 66.19% |
| CYP inhibitory promiscuity | - | 0.7535 | 75.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7396 | 73.96% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8544 | 85.44% |
| Skin irritation | - | 0.7089 | 70.89% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7818 | 78.18% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5746 | 57.46% |
| skin sensitisation | - | 0.7862 | 78.62% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9250 | 92.50% |
| Acute Oral Toxicity (c) | III | 0.4383 | 43.83% |
| Estrogen receptor binding | + | 0.8615 | 86.15% |
| Androgen receptor binding | + | 0.6699 | 66.99% |
| Thyroid receptor binding | + | 0.8484 | 84.84% |
| Glucocorticoid receptor binding | + | 0.7878 | 78.78% |
| Aromatase binding | + | 0.8404 | 84.04% |
| PPAR gamma | + | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.8105 | 81.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6251 | 62.51% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 99.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.50% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.95% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.43% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.46% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.43% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.02% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.41% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.51% | 99.17% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.57% | 99.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.53% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.30% | 90.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.89% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.97% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.28% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.80% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.63% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.40% | 98.95% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.97% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85406416 |
| LOTUS | LTS0110399 |
| wikiData | Q105308821 |