2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
| Internal ID | a0b67fea-690e-44da-b599-38e6f6b189fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)11-15-17(24)10-14(12-23)19(25)20(15)26/h10,16,18,23,26H,1,5-9,11-12H2,2-4H3 |
| InChI Key | KNEPVLLGXUSFJS-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) | 74.60 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| SMR003288735 |
![2D Structure of 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a193d7a0-85f1-11ee-a6f5-c968bf4fda56.jpg "2D Structure of 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.6392 | 63.92% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8412 | 84.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8385 | 83.85% |
| OATP1B3 inhibitior | + | 0.8024 | 80.24% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5345 | 53.45% |
| BSEP inhibitior | - | 0.7390 | 73.90% |
| P-glycoprotein inhibitior | - | 0.7481 | 74.81% |
| P-glycoprotein substrate | - | 0.7737 | 77.37% |
| CYP3A4 substrate | + | 0.6522 | 65.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.6780 | 67.80% |
| CYP2C9 inhibition | - | 0.6965 | 69.65% |
| CYP2C19 inhibition | - | 0.8371 | 83.71% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.8102 | 81.02% |
| CYP2C8 inhibition | - | 0.6266 | 62.66% |
| CYP inhibitory promiscuity | - | 0.8511 | 85.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7133 | 71.33% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8738 | 87.38% |
| Skin irritation | - | 0.5652 | 56.52% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4114 | 41.14% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6423 | 64.23% |
| skin sensitisation | - | 0.7617 | 76.17% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5578 | 55.78% |
| Acute Oral Toxicity (c) | III | 0.7436 | 74.36% |
| Estrogen receptor binding | + | 0.7312 | 73.12% |
| Androgen receptor binding | + | 0.6323 | 63.23% |
| Thyroid receptor binding | + | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | + | 0.8837 | 88.37% |
| Aromatase binding | + | 0.6773 | 67.73% |
| PPAR gamma | + | 0.8255 | 82.55% |
| Honey bee toxicity | - | 0.8870 | 88.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.79% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.84% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.74% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.27% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.11% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.91% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.29% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.26% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.20% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.66% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.15% | 99.23% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.13% | 99.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.99% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.38% | 93.40% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.21% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.39% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12443233 |
| LOTUS | LTS0018301 |
| wikiData | Q105143372 |