2-hydroxy-5-methoxy-3-[[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
| Internal ID | 99364cff-c724-4f28-b5cf-70d6643cb2a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 2-hydroxy-5-methoxy-3-[[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-13-8-9-15-16(7-6-10-21(15,2)3)22(13,4)12-14-19(24)17(23)11-18(26-5)20(14)25/h11,13,24H,6-10,12H2,1-5H3/t13-,22+/m0/s1 |
| InChI Key | APWLDBAZZHSPEO-WHEQGISXSA-N |
| Popularity | 3 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 | 4.50 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL461470 |
![2D Structure of 2-hydroxy-5-methoxy-3-[[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/sesquiterpene-p-benzo-quinone.jpg "2D Structure of 2-hydroxy-5-methoxy-3-[[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8241 | 82.41% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8507 | 85.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8389 | 83.89% |
| OATP1B3 inhibitior | - | 0.2320 | 23.20% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7314 | 73.14% |
| BSEP inhibitior | + | 0.6814 | 68.14% |
| P-glycoprotein inhibitior | - | 0.6455 | 64.55% |
| P-glycoprotein substrate | - | 0.7520 | 75.20% |
| CYP3A4 substrate | + | 0.6133 | 61.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.7786 | 77.86% |
| CYP2C9 inhibition | - | 0.6895 | 68.95% |
| CYP2C19 inhibition | - | 0.8099 | 80.99% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.8154 | 81.54% |
| CYP2C8 inhibition | - | 0.7554 | 75.54% |
| CYP inhibitory promiscuity | - | 0.8821 | 88.21% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9463 | 94.63% |
| Carcinogenicity (trinary) | Non-required | 0.6601 | 66.01% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.7413 | 74.13% |
| Skin irritation | - | 0.6184 | 61.84% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.6818 | 68.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6816 | 68.16% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5717 | 57.17% |
| skin sensitisation | - | 0.7083 | 70.83% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7357 | 73.57% |
| Acute Oral Toxicity (c) | III | 0.6090 | 60.90% |
| Estrogen receptor binding | + | 0.5508 | 55.08% |
| Androgen receptor binding | + | 0.6475 | 64.75% |
| Thyroid receptor binding | + | 0.7293 | 72.93% |
| Glucocorticoid receptor binding | + | 0.7755 | 77.55% |
| Aromatase binding | + | 0.6803 | 68.03% |
| PPAR gamma | + | 0.6462 | 64.62% |
| Honey bee toxicity | - | 0.8154 | 81.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 98.43% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.33% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.07% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.79% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.33% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.97% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.81% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.50% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.90% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.21% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.72% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.17% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.95% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.87% | 91.07% |
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 | 13917509 |
| LOTUS | LTS0089641 |
| wikiData | Q104916589 |