(2S,6R)-2-[2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-6-methoxy-2-methyl-6,7-dihydrochromene-5,8-dione
| Internal ID | 02f00281-9fe5-446b-a6c8-b09acb0dbb77 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (2S,6R)-2-[2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-6-methoxy-2-methyl-6,7-dihydrochromene-5,8-dione |
| 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)18(25-5)13-17(23)20(16)26-22/h8,10,14,18H,2,6-7,9,11-13H2,1,3-5H3/t14-,18-,21-,22-/m1/s1 |
| InChI Key | PYCYHXOWRSIFIV-KCHGYLQPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S,6R)-2-[2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-6-methoxy-2-methyl-6,7-dihydrochromene-5,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/23326960-8495-11ee-9364-df51d7dd27c4.jpg "2D Structure of (2S,6R)-2-[2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-6-methoxy-2-methyl-6,7-dihydrochromene-5,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.6057 | 60.57% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6786 | 67.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8305 | 83.05% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7562 | 75.62% |
| P-glycoprotein inhibitior | - | 0.4300 | 43.00% |
| P-glycoprotein substrate | - | 0.6497 | 64.97% |
| CYP3A4 substrate | + | 0.6741 | 67.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.6304 | 63.04% |
| CYP2C9 inhibition | - | 0.9340 | 93.40% |
| CYP2C19 inhibition | - | 0.8851 | 88.51% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | - | 0.7276 | 72.76% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8547 | 85.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6973 | 69.73% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | - | 0.5772 | 57.72% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | - | 0.7524 | 75.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8427 | 84.27% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5587 | 55.87% |
| skin sensitisation | - | 0.8107 | 81.07% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6397 | 63.97% |
| Acute Oral Toxicity (c) | III | 0.6028 | 60.28% |
| Estrogen receptor binding | + | 0.5583 | 55.83% |
| Androgen receptor binding | + | 0.6292 | 62.92% |
| Thyroid receptor binding | + | 0.6666 | 66.66% |
| Glucocorticoid receptor binding | + | 0.7731 | 77.31% |
| Aromatase binding | + | 0.5735 | 57.35% |
| PPAR gamma | + | 0.5646 | 56.46% |
| Honey bee toxicity | - | 0.7203 | 72.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 94.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.31% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.26% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.75% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.53% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.99% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.96% | 83.82% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.85% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.86% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.06% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.99% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.40% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.30% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.15% | 96.43% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.96% | 93.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.56% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162842315 |
| LOTUS | LTS0009406 |
| wikiData | Q105216514 |