2-[[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
| Internal ID | d9249f6b-0a9a-4086-b362-c69d58f82e42 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 2-[[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O5/c1-12-5-6-17-21(2,3)18(25)7-8-22(17,4)15(12)10-14-16(24)9-13(11-23)19(26)20(14)27/h9,15,17,23,27H,1,5-8,10-11H2,2-4H3/t15-,17-,22-/m0/s1 |
| InChI Key | QMIRFTXAKMDLAF-YHEJKZAPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28O5 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a35e4380-8627-11ee-aa19-53c892d231f3.jpg "2D Structure of 2-[[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.5785 | 57.85% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8662 | 86.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.8249 | 82.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5345 | 53.45% |
| BSEP inhibitior | - | 0.6984 | 69.84% |
| P-glycoprotein inhibitior | - | 0.6625 | 66.25% |
| P-glycoprotein substrate | - | 0.6964 | 69.64% |
| CYP3A4 substrate | + | 0.6432 | 64.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.6731 | 67.31% |
| CYP2C9 inhibition | - | 0.8173 | 81.73% |
| CYP2C19 inhibition | - | 0.8831 | 88.31% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.8620 | 86.20% |
| CYP2C8 inhibition | - | 0.6551 | 65.51% |
| CYP inhibitory promiscuity | - | 0.9007 | 90.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7099 | 70.99% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8445 | 84.45% |
| Skin irritation | - | 0.5408 | 54.08% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4559 | 45.59% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8175 | 81.75% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5942 | 59.42% |
| Acute Oral Toxicity (c) | III | 0.7497 | 74.97% |
| Estrogen receptor binding | + | 0.7018 | 70.18% |
| Androgen receptor binding | + | 0.6474 | 64.74% |
| Thyroid receptor binding | + | 0.6335 | 63.35% |
| Glucocorticoid receptor binding | + | 0.8699 | 86.99% |
| Aromatase binding | + | 0.7109 | 71.09% |
| PPAR gamma | + | 0.7758 | 77.58% |
| Honey bee toxicity | - | 0.8620 | 86.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 97.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.20% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.81% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.18% | 95.93% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.84% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.79% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.86% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.75% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.83% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.80% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.18% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.82% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.25% | 90.08% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.10% | 95.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.80% | 90.71% |
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 | 162931453 |
| LOTUS | LTS0146757 |
| wikiData | Q105224002 |