2-Nonaprenyl-6-methoxy-1,4-benzoquinone
| Internal ID | de5d7487-8864-4d16-87b2-d78e23610fcc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Polyprenylbenzoquinones |
| IUPAC Name | 2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H78O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ |
| InChI Key | DSQJYJRTAYOLRM-JSGWLJPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H78O3 |
| Molecular Weight | 751.20 g/mol |
| Exact Mass | 750.59509635 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 17.00 |
| Atomic LogP (AlogP) | 15.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.8122 | 81.22% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8666 | 86.66% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.9210 | 92.10% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9949 | 99.49% |
| P-glycoprotein inhibitior | + | 0.8002 | 80.02% |
| P-glycoprotein substrate | - | 0.8784 | 87.84% |
| CYP3A4 substrate | - | 0.5126 | 51.26% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.8836 | 88.36% |
| CYP2C9 inhibition | - | 0.7673 | 76.73% |
| CYP2C19 inhibition | - | 0.5708 | 57.08% |
| CYP2D6 inhibition | - | 0.8915 | 89.15% |
| CYP1A2 inhibition | - | 0.6937 | 69.37% |
| CYP2C8 inhibition | - | 0.8468 | 84.68% |
| CYP inhibitory promiscuity | - | 0.8123 | 81.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7714 | 77.14% |
| Carcinogenicity (trinary) | Non-required | 0.5858 | 58.58% |
| Eye corrosion | - | 0.9508 | 95.08% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | - | 0.6568 | 65.68% |
| Skin corrosion | - | 0.9808 | 98.08% |
| Ames mutagenesis | - | 0.6278 | 62.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8354 | 83.54% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5146 | 51.46% |
| skin sensitisation | - | 0.6079 | 60.79% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5830 | 58.30% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5511 | 55.11% |
| Acute Oral Toxicity (c) | III | 0.7852 | 78.52% |
| Estrogen receptor binding | + | 0.7799 | 77.99% |
| Androgen receptor binding | + | 0.5261 | 52.61% |
| Thyroid receptor binding | - | 0.6839 | 68.39% |
| Glucocorticoid receptor binding | + | 0.6950 | 69.50% |
| Aromatase binding | - | 0.6913 | 69.13% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.7844 | 78.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.12% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.36% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.78% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.55% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.47% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.87% | 85.30% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.39% | 99.17% |
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 | 44237253 |
| LOTUS | LTS0117288 |
| wikiData | Q104987960 |