3-[(2,4,8,8a-Tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl)methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
| Internal ID | e4f58067-6004-4c0d-b185-574a173cbbeb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 3-[(2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl)methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-13-10-21(3,12-22(4)14(2)7-6-8-16(13)22)11-15-19(24)17(23)9-18(26-5)20(15)25/h7,9,13,16,24H,6,8,10-12H2,1-5H3 |
| InChI Key | GDVXSPYDJXOUCU-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) | 63.60 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[(2,4,8,8a-Tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl)methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d28700e0-8608-11ee-9515-3f8961e261ae.jpg "2D Structure of 3-[(2,4,8,8a-Tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl)methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.7358 | 73.58% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7982 | 79.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.8798 | 87.98% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7336 | 73.36% |
| BSEP inhibitior | + | 0.6890 | 68.90% |
| P-glycoprotein inhibitior | - | 0.4581 | 45.81% |
| P-glycoprotein substrate | - | 0.6663 | 66.63% |
| CYP3A4 substrate | + | 0.6551 | 65.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.8022 | 80.22% |
| CYP2C9 inhibition | - | 0.8212 | 82.12% |
| CYP2C19 inhibition | - | 0.8513 | 85.13% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.8010 | 80.10% |
| CYP2C8 inhibition | + | 0.5109 | 51.09% |
| CYP inhibitory promiscuity | - | 0.9043 | 90.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9463 | 94.63% |
| Carcinogenicity (trinary) | Non-required | 0.6384 | 63.84% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8925 | 89.25% |
| Skin irritation | - | 0.5824 | 58.24% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7474 | 74.74% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6014 | 60.14% |
| skin sensitisation | - | 0.7513 | 75.13% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5517 | 55.17% |
| Acute Oral Toxicity (c) | III | 0.5464 | 54.64% |
| Estrogen receptor binding | + | 0.7719 | 77.19% |
| Androgen receptor binding | + | 0.7599 | 75.99% |
| Thyroid receptor binding | + | 0.5786 | 57.86% |
| Glucocorticoid receptor binding | + | 0.8322 | 83.22% |
| Aromatase binding | + | 0.8431 | 84.31% |
| PPAR gamma | + | 0.7560 | 75.60% |
| Honey bee toxicity | - | 0.8228 | 82.28% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 97.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.46% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.71% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.63% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.94% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.94% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.08% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.61% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.26% | 94.33% |
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 | 162893620 |
| LOTUS | LTS0184162 |
| wikiData | Q105006984 |