Pyromyxone A
| Internal ID | d6f93952-dfa2-4a86-96b6-c44eb9bc9ca0 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (5R,9S)-9-methyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,6,13(16)-triene-3,14-dione |
| SMILES (Canonical) | CC(C)C1CC(=O)C2=C3C4=C(CCCC4(CC=C12)C)C(=O)N3 |
| SMILES (Isomeric) | CC(C)[C@H]1CC(=O)C2=C3C4=C(CCC[C@]4(CC=C12)C)C(=O)N3 |
| InChI | InChI=1S/C19H23NO2/c1-10(2)13-9-14(21)15-11(13)6-8-19(3)7-4-5-12-16(19)17(15)20-18(12)22/h6,10,13H,4-5,7-9H2,1-3H3,(H,20,22)/t13-,19+/m1/s1 |
| InChI Key | GAOKFRULUQQUPL-YJYMSZOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23NO2 |
| Molecular Weight | 297.40 g/mol |
| Exact Mass | 297.172878976 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (5R,9S)-9-methyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,6,13(16)-triene-3,14-dione |
| (5R,9S)-9-methyl-5-propan-2-yl-15-azatetracyclo(7.6.1.02,6.013,16)hexadeca-1,6,13(16)-triene-3,14-dione |
| RefChem:177860 |
| CHEBI:227777 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8561 | 85.61% |
| Blood Brain Barrier | + | 0.7879 | 78.79% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6823 | 68.23% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6609 | 66.09% |
| P-glycoprotein inhibitior | - | 0.8293 | 82.93% |
| P-glycoprotein substrate | - | 0.5124 | 51.24% |
| CYP3A4 substrate | + | 0.5571 | 55.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9001 | 90.01% |
| CYP3A4 inhibition | - | 0.9458 | 94.58% |
| CYP2C9 inhibition | - | 0.5673 | 56.73% |
| CYP2C19 inhibition | + | 0.5091 | 50.91% |
| CYP2D6 inhibition | - | 0.8909 | 89.09% |
| CYP1A2 inhibition | - | 0.7004 | 70.04% |
| CYP2C8 inhibition | - | 0.8785 | 87.85% |
| CYP inhibitory promiscuity | - | 0.5095 | 50.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5374 | 53.74% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9616 | 96.16% |
| Skin irritation | - | 0.7392 | 73.92% |
| Skin corrosion | - | 0.9106 | 91.06% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6527 | 65.27% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5156 | 51.56% |
| skin sensitisation | - | 0.7880 | 78.80% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7588 | 75.88% |
| Acute Oral Toxicity (c) | III | 0.6121 | 61.21% |
| Estrogen receptor binding | - | 0.6380 | 63.80% |
| Androgen receptor binding | + | 0.6457 | 64.57% |
| Thyroid receptor binding | - | 0.5641 | 56.41% |
| Glucocorticoid receptor binding | + | 0.6163 | 61.63% |
| Aromatase binding | - | 0.7492 | 74.92% |
| PPAR gamma | + | 0.6111 | 61.11% |
| Honey bee toxicity | - | 0.7932 | 79.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9150 | 91.50% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.48% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.35% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.99% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.93% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.29% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.34% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.01% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.95% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.60% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.59% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.11% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.84% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.70% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.14% | 90.08% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 85.13% | 97.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.34% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.94% | 88.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.76% | 91.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.69% | 93.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.52% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.10% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682432 |
| LOTUS | LTS0012919 |
| wikiData | Q105005523 |