Phosphatoquinone A
| Internal ID | 2e1b01c5-9204-4c39-9fd3-2c717c0e9659 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds > Menaquinones |
| IUPAC Name | (1aS,7aR)-1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-7a-methylnaphtho[2,3-b]oxirene-2,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O5/c1-12(2)6-5-7-13(3)8-9-21-18(24)15-10-14(22)11-16(23)17(15)19(25)20(21,4)26-21/h6,8,10-11,22-23H,5,7,9H2,1-4H3/b13-8+/t20-,21+/m0/s1 |
| InChI Key | QTORDDSSLVGNHO-BGTMZHHNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (1aR,7aS)-7a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-1a-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione |
| CHEBI:66751 |
| Q27135376 |
| (1aS,7aR)-1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-7a-methylnaphtho[2,3-b]oxirene-2,7-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | + | 0.6226 | 62.26% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6455 | 64.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8365 | 83.65% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7814 | 78.14% |
| BSEP inhibitior | + | 0.8293 | 82.93% |
| P-glycoprotein inhibitior | - | 0.7590 | 75.90% |
| P-glycoprotein substrate | - | 0.8117 | 81.17% |
| CYP3A4 substrate | + | 0.5918 | 59.18% |
| CYP2C9 substrate | - | 0.6116 | 61.16% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.7203 | 72.03% |
| CYP2C9 inhibition | - | 0.6123 | 61.23% |
| CYP2C19 inhibition | - | 0.6545 | 65.45% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | + | 0.5661 | 56.61% |
| CYP2C8 inhibition | + | 0.5330 | 53.30% |
| CYP inhibitory promiscuity | - | 0.6948 | 69.48% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7010 | 70.10% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8492 | 84.92% |
| Skin irritation | - | 0.6708 | 67.08% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4588 | 45.88% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7179 | 71.79% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7703 | 77.03% |
| Acute Oral Toxicity (c) | III | 0.4964 | 49.64% |
| Estrogen receptor binding | + | 0.7770 | 77.70% |
| Androgen receptor binding | + | 0.7114 | 71.14% |
| Thyroid receptor binding | + | 0.5179 | 51.79% |
| Glucocorticoid receptor binding | + | 0.8325 | 83.25% |
| Aromatase binding | + | 0.7447 | 74.47% |
| PPAR gamma | + | 0.7837 | 78.37% |
| Honey bee toxicity | - | 0.8643 | 86.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 99.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.51% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.59% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.13% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.94% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.52% | 96.12% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.42% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.88% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.30% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.68% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.20% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.02% | 92.08% |
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 | 10473454 |
| LOTUS | LTS0020565 |
| wikiData | Q27135376 |