methyl 2-[6-methyl-6-[2-(1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-naphthalen-2-yl)ethyl]dioxan-3-yl]propanoate
| Internal ID | bf038719-5bae-4d4c-8741-dde86b0e2d1f |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | methyl 2-[6-methyl-6-[2-(1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-naphthalen-2-yl)ethyl]dioxan-3-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O4/c1-16-8-9-21-19(14-16)15-17(2)20(24(21,4)5)10-12-25(6)13-11-22(28-29-25)18(3)23(26)27-7/h14,18-19,21-22H,8-13,15H2,1-7H3 |
| InChI Key | SXELECXXRAJAPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O4 |
| Molecular Weight | 404.60 g/mol |
| Exact Mass | 404.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 6.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of methyl 2-[6-methyl-6-[2-(1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-naphthalen-2-yl)ethyl]dioxan-3-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0195afd0-80fb-11ee-b47a-e73b184c8d85.jpg "2D Structure of methyl 2-[6-methyl-6-[2-(1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-naphthalen-2-yl)ethyl]dioxan-3-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.5562 | 55.62% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5455 | 54.55% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8210 | 82.10% |
| OATP1B3 inhibitior | + | 0.9078 | 90.78% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9263 | 92.63% |
| P-glycoprotein inhibitior | + | 0.6780 | 67.80% |
| P-glycoprotein substrate | - | 0.5542 | 55.42% |
| CYP3A4 substrate | + | 0.7007 | 70.07% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8523 | 85.23% |
| CYP3A4 inhibition | - | 0.7236 | 72.36% |
| CYP2C9 inhibition | - | 0.7799 | 77.99% |
| CYP2C19 inhibition | - | 0.7785 | 77.85% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.6661 | 66.61% |
| CYP2C8 inhibition | + | 0.5689 | 56.89% |
| CYP inhibitory promiscuity | - | 0.6971 | 69.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6654 | 66.54% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.8820 | 88.20% |
| Skin irritation | - | 0.6935 | 69.35% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6464 | 64.64% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6985 | 69.85% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5743 | 57.43% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7152 | 71.52% |
| Acute Oral Toxicity (c) | III | 0.4878 | 48.78% |
| Estrogen receptor binding | + | 0.7034 | 70.34% |
| Androgen receptor binding | + | 0.6536 | 65.36% |
| Thyroid receptor binding | + | 0.5817 | 58.17% |
| Glucocorticoid receptor binding | + | 0.6672 | 66.72% |
| Aromatase binding | + | 0.5489 | 54.89% |
| PPAR gamma | + | 0.6869 | 68.69% |
| Honey bee toxicity | - | 0.7739 | 77.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.55% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.46% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.82% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.28% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.81% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 85.72% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.72% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.03% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.05% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.95% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.63% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.11% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.03% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.07% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 3797320 |
| LOTUS | LTS0252902 |
| wikiData | Q105263077 |