3-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione
| Internal ID | c7a24dd7-6118-402f-98e3-3e032464ed76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 3-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O4/c1-6-27-18-12-17(24)20(25)16(21(18)26)13-23(5)15(3)10-11-22(4)14(2)8-7-9-19(22)23/h12,15,19,25H,2,6-11,13H2,1,3-5H3 |
| InChI Key | KHYSBNREYPBDKG-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) | 63.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7ca2cfe0-855d-11ee-8f18-a78abeb20b36.jpg "2D Structure of 3-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7098 | 70.98% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7962 | 79.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8606 | 86.06% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6432 | 64.32% |
| BSEP inhibitior | + | 0.7843 | 78.43% |
| P-glycoprotein inhibitior | - | 0.5506 | 55.06% |
| P-glycoprotein substrate | - | 0.8210 | 82.10% |
| CYP3A4 substrate | + | 0.6449 | 64.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.6685 | 66.85% |
| CYP2C9 inhibition | - | 0.7136 | 71.36% |
| CYP2C19 inhibition | - | 0.8035 | 80.35% |
| CYP2D6 inhibition | - | 0.9030 | 90.30% |
| CYP1A2 inhibition | - | 0.8046 | 80.46% |
| CYP2C8 inhibition | - | 0.5737 | 57.37% |
| CYP inhibitory promiscuity | - | 0.8108 | 81.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6212 | 62.12% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.7805 | 78.05% |
| Skin irritation | - | 0.5569 | 55.69% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6780 | 67.80% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5015 | 50.15% |
| skin sensitisation | - | 0.8106 | 81.06% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6643 | 66.43% |
| Acute Oral Toxicity (c) | III | 0.6491 | 64.91% |
| Estrogen receptor binding | + | 0.6796 | 67.96% |
| Androgen receptor binding | + | 0.7008 | 70.08% |
| Thyroid receptor binding | + | 0.6476 | 64.76% |
| Glucocorticoid receptor binding | + | 0.8622 | 86.22% |
| Aromatase binding | + | 0.7635 | 76.35% |
| PPAR gamma | + | 0.7385 | 73.85% |
| Honey bee toxicity | - | 0.8003 | 80.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.88% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.89% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.23% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.94% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.12% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.08% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.97% | 94.75% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.74% | 83.57% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.03% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.94% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.61% | 95.52% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.18% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.92% | 89.00% |
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 | 14286420 |
| LOTUS | LTS0193926 |
| wikiData | Q105141384 |