2-[2-(1,3-Dimethyl-2-methylidenecyclohexyl)ethyl]-6,8-dimethoxy-2-methylchromen-5-ol
| Internal ID | be1ff0ec-a7c3-4813-82f8-56e0c0823aa3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 2-[2-(1,3-dimethyl-2-methylidenecyclohexyl)ethyl]-6,8-dimethoxy-2-methylchromen-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O4/c1-15-8-7-10-22(3,16(15)2)12-13-23(4)11-9-17-20(24)18(25-5)14-19(26-6)21(17)27-23/h9,11,14-15,24H,2,7-8,10,12-13H2,1,3-6H3 |
| InChI Key | RHDKGXOTYDFQHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[2-(1,3-Dimethyl-2-methylidenecyclohexyl)ethyl]-6,8-dimethoxy-2-methylchromen-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-13-dimethyl-2-methylidenecyclohexylethyl-68-dimethoxy-2-methylchromen-5-ol.jpg "2D Structure of 2-[2-(1,3-Dimethyl-2-methylidenecyclohexyl)ethyl]-6,8-dimethoxy-2-methylchromen-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | + | 0.7195 | 71.95% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5692 | 56.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7652 | 76.52% |
| OATP1B3 inhibitior | + | 0.8889 | 88.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7983 | 79.83% |
| P-glycoprotein inhibitior | - | 0.5121 | 51.21% |
| P-glycoprotein substrate | + | 0.5127 | 51.27% |
| CYP3A4 substrate | + | 0.6516 | 65.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3557 | 35.57% |
| CYP3A4 inhibition | - | 0.6881 | 68.81% |
| CYP2C9 inhibition | - | 0.8826 | 88.26% |
| CYP2C19 inhibition | - | 0.6384 | 63.84% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | + | 0.5568 | 55.68% |
| CYP2C8 inhibition | + | 0.6995 | 69.95% |
| CYP inhibitory promiscuity | - | 0.6756 | 67.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7559 | 75.59% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8369 | 83.69% |
| Skin irritation | - | 0.7097 | 70.97% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7853 | 78.53% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5193 | 51.93% |
| skin sensitisation | - | 0.7938 | 79.38% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9293 | 92.93% |
| Acute Oral Toxicity (c) | III | 0.4813 | 48.13% |
| Estrogen receptor binding | + | 0.8266 | 82.66% |
| Androgen receptor binding | + | 0.6088 | 60.88% |
| Thyroid receptor binding | + | 0.8335 | 83.35% |
| Glucocorticoid receptor binding | + | 0.7417 | 74.17% |
| Aromatase binding | + | 0.7811 | 78.11% |
| PPAR gamma | + | 0.6960 | 69.60% |
| Honey bee toxicity | - | 0.7933 | 79.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6351 | 63.51% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 | 99.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.44% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.26% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.19% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.83% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.31% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.84% | 95.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.45% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.89% | 99.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.41% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.42% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.43% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.83% | 89.05% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.74% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.93% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.87% | 92.88% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.64% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.81% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.53% | 97.25% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.38% | 94.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.27% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14060541 |
| LOTUS | LTS0034855 |
| wikiData | Q105236303 |