Actinopyrone A
| Internal ID | dc1dbfb7-e2ef-4c12-a983-5897427edff7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-(10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl)-6-methoxy-3,5-dimethylpyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O4/c1-9-18(4)23(26)19(5)15-17(3)12-10-11-16(2)13-14-22-20(6)24(27)21(7)25(28-8)29-22/h9-10,12-13,15,19,23,26H,11,14H2,1-8H3 |
| InChI Key | PFVSUJLJFXJPMF-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| 2-(10-Hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl)-6-methoxy-3,5-dimethyl-4H-pyran-4-one |
| DTXSID401008108 |
| 2-(10-Hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl)-6-methoxy-3,5-dimethylpyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | + | 0.6669 | 66.69% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7575 | 75.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9582 | 95.82% |
| P-glycoprotein inhibitior | + | 0.8560 | 85.60% |
| P-glycoprotein substrate | - | 0.6540 | 65.40% |
| CYP3A4 substrate | + | 0.6024 | 60.24% |
| CYP2C9 substrate | - | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | - | 0.7863 | 78.63% |
| CYP2C9 inhibition | - | 0.8891 | 88.91% |
| CYP2C19 inhibition | + | 0.6067 | 60.67% |
| CYP2D6 inhibition | - | 0.9033 | 90.33% |
| CYP1A2 inhibition | - | 0.6837 | 68.37% |
| CYP2C8 inhibition | - | 0.6654 | 66.54% |
| CYP inhibitory promiscuity | - | 0.6273 | 62.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8467 | 84.67% |
| Carcinogenicity (trinary) | Non-required | 0.6910 | 69.10% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9429 | 94.29% |
| Skin irritation | - | 0.7563 | 75.63% |
| Skin corrosion | - | 0.9809 | 98.09% |
| Ames mutagenesis | + | 0.5163 | 51.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8362 | 83.62% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | + | 0.5729 | 57.29% |
| skin sensitisation | - | 0.6647 | 66.47% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6272 | 62.72% |
| Acute Oral Toxicity (c) | III | 0.4973 | 49.73% |
| Estrogen receptor binding | + | 0.7037 | 70.37% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6483 | 64.83% |
| Glucocorticoid receptor binding | + | 0.6876 | 68.76% |
| Aromatase binding | + | 0.5960 | 59.60% |
| PPAR gamma | + | 0.8246 | 82.46% |
| Honey bee toxicity | - | 0.7950 | 79.50% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.46% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.26% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.16% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.41% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.30% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.70% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.78% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.62% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.72% | 96.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.68% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.59% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.04% | 94.45% |
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 | 139866 |
| LOTUS | LTS0173697 |
| wikiData | Q83004460 |