Marinactinone B
| Internal ID | 4f64f191-f3b6-4a1c-9ac9-d2fe4b159f23 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5-ethyl-2-methoxy-3-methyl-6-(5-methylhexyl)pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O3/c1-6-13-14(10-8-7-9-11(2)3)19-16(18-5)12(4)15(13)17/h11H,6-10H2,1-5H3 |
| InChI Key | PJCDVUSJHCYMIZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H26O3 |
| Molecular Weight | 266.38 g/mol |
| Exact Mass | 266.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.9150 | 91.50% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7793 | 77.93% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.9142 | 91.42% |
| OATP1B3 inhibitior | + | 0.9615 | 96.15% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5624 | 56.24% |
| P-glycoprotein inhibitior | - | 0.6657 | 66.57% |
| P-glycoprotein substrate | - | 0.7206 | 72.06% |
| CYP3A4 substrate | + | 0.5349 | 53.49% |
| CYP2C9 substrate | - | 0.6103 | 61.03% |
| CYP2D6 substrate | - | 0.8030 | 80.30% |
| CYP3A4 inhibition | - | 0.8560 | 85.60% |
| CYP2C9 inhibition | - | 0.7368 | 73.68% |
| CYP2C19 inhibition | + | 0.6923 | 69.23% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | - | 0.5168 | 51.68% |
| CYP2C8 inhibition | - | 0.8332 | 83.32% |
| CYP inhibitory promiscuity | - | 0.7599 | 75.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7101 | 71.01% |
| Eye corrosion | - | 0.9577 | 95.77% |
| Eye irritation | + | 0.7902 | 79.02% |
| Skin irritation | - | 0.8436 | 84.36% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.8164 | 81.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4718 | 47.18% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5349 | 53.49% |
| skin sensitisation | - | 0.7570 | 75.70% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5619 | 56.19% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6586 | 65.86% |
| Acute Oral Toxicity (c) | III | 0.6739 | 67.39% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6068 | 60.68% |
| Thyroid receptor binding | - | 0.5208 | 52.08% |
| Glucocorticoid receptor binding | - | 0.4792 | 47.92% |
| Aromatase binding | + | 0.5278 | 52.78% |
| PPAR gamma | + | 0.6399 | 63.99% |
| Honey bee toxicity | - | 0.9081 | 90.81% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.18% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.82% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.51% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.08% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.66% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.52% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.97% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.11% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.05% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.41% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.88% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 51350211 |
| LOTUS | LTS0235357 |
| wikiData | Q77373172 |