Marinopyrazinone B
| Internal ID | de447dd0-e1fd-4134-bfad-9dc358db85c1 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 3-[(4-hydroxyphenyl)methyl]-5-methyl-6-(8-methylnonyl)-1H-pyrazin-2-one |
| SMILES (Canonical) | CC1=C(NC(=O)C(=N1)CC2=CC=C(C=C2)O)CCCCCCCC(C)C |
| SMILES (Isomeric) | CC1=C(NC(=O)C(=N1)CC2=CC=C(C=C2)O)CCCCCCCC(C)C |
| InChI | InChI=1S/C22H32N2O2/c1-16(2)9-7-5-4-6-8-10-20-17(3)23-21(22(26)24-20)15-18-11-13-19(25)14-12-18/h11-14,16,25H,4-10,15H2,1-3H3,(H,24,26) |
| InChI Key | VPRZXCNKOANCBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32N2O2 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.246378268 g/mol |
| Topological Polar Surface Area (TPSA) | 61.70 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.6486 | 64.86% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8699 | 86.99% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9128 | 91.28% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8929 | 89.29% |
| P-glycoprotein inhibitior | - | 0.4876 | 48.76% |
| P-glycoprotein substrate | + | 0.5052 | 50.52% |
| CYP3A4 substrate | + | 0.5958 | 59.58% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.5498 | 54.98% |
| CYP2C9 inhibition | - | 0.7452 | 74.52% |
| CYP2C19 inhibition | + | 0.5881 | 58.81% |
| CYP2D6 inhibition | - | 0.8651 | 86.51% |
| CYP1A2 inhibition | + | 0.5284 | 52.84% |
| CYP2C8 inhibition | - | 0.6173 | 61.73% |
| CYP inhibitory promiscuity | - | 0.5354 | 53.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7145 | 71.45% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9042 | 90.42% |
| Skin irritation | - | 0.7957 | 79.57% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.7861 | 78.61% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6534 | 65.34% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8691 | 86.91% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7031 | 70.31% |
| Acute Oral Toxicity (c) | III | 0.5890 | 58.90% |
| Estrogen receptor binding | + | 0.7075 | 70.75% |
| Androgen receptor binding | + | 0.7624 | 76.24% |
| Thyroid receptor binding | + | 0.7112 | 71.12% |
| Glucocorticoid receptor binding | + | 0.5648 | 56.48% |
| Aromatase binding | + | 0.6628 | 66.28% |
| PPAR gamma | + | 0.6937 | 69.37% |
| Honey bee toxicity | - | 0.9358 | 93.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5338 | 53.38% |
| Fish aquatic toxicity | + | 0.8956 | 89.56% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.29% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.18% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.85% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.37% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.89% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.47% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.52% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.85% | 98.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.82% | 90.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.44% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.73% | 94.00% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 85.51% | 93.53% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.66% | 92.68% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.52% | 93.10% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.02% | 93.99% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.73% | 95.34% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.37% | 88.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.15% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.59% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583595 |
| LOTUS | LTS0018757 |
| wikiData | Q75064287 |