Pyromyxone B
| Internal ID | 902745d5-f26b-4ecd-9750-4bc584d35c62 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (9S)-9-methyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,4,6,13(16)-tetraene-3,14-dione |
| SMILES (Canonical) | CC(C)C1=CC(=O)C2=C3C4=C(CCCC4(CC=C12)C)C(=O)N3 |
| SMILES (Isomeric) | CC(C)C1=CC(=O)C2=C3C4=C(CCC[C@]4(CC=C12)C)C(=O)N3 |
| InChI | InChI=1S/C19H21NO2/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/h6,9-10H,4-5,7-8H2,1-3H3,(H,20,22)/t19-/m0/s1 |
| InChI Key | UMXRMRDYHWWXEV-IBGZPJMESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H21NO2 |
| Molecular Weight | 295.40 g/mol |
| Exact Mass | 295.157228913 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8809 | 88.09% |
| Blood Brain Barrier | + | 0.7629 | 76.29% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6524 | 65.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9169 | 91.69% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5733 | 57.33% |
| P-glycoprotein inhibitior | - | 0.8826 | 88.26% |
| P-glycoprotein substrate | - | 0.6379 | 63.79% |
| CYP3A4 substrate | + | 0.5610 | 56.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9051 | 90.51% |
| CYP3A4 inhibition | - | 0.9465 | 94.65% |
| CYP2C9 inhibition | + | 0.5264 | 52.64% |
| CYP2C19 inhibition | + | 0.5474 | 54.74% |
| CYP2D6 inhibition | - | 0.8722 | 87.22% |
| CYP1A2 inhibition | - | 0.6255 | 62.55% |
| CYP2C8 inhibition | - | 0.8874 | 88.74% |
| CYP inhibitory promiscuity | + | 0.6163 | 61.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5354 | 53.54% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9821 | 98.21% |
| Skin irritation | - | 0.7427 | 74.27% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.5864 | 58.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7368 | 73.68% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5844 | 58.44% |
| skin sensitisation | - | 0.7855 | 78.55% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7641 | 76.41% |
| Acute Oral Toxicity (c) | III | 0.6005 | 60.05% |
| Estrogen receptor binding | - | 0.5057 | 50.57% |
| Androgen receptor binding | + | 0.6373 | 63.73% |
| Thyroid receptor binding | - | 0.6222 | 62.22% |
| Glucocorticoid receptor binding | + | 0.6467 | 64.67% |
| Aromatase binding | - | 0.6228 | 62.28% |
| PPAR gamma | + | 0.7204 | 72.04% |
| Honey bee toxicity | - | 0.8229 | 82.29% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9575 | 95.75% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.33% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.09% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.17% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.73% | 98.03% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.93% | 85.30% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.25% | 93.99% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.62% | 90.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.69% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.56% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.58% | 89.63% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.42% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.61% | 93.04% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.51% | 93.40% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.46% | 90.08% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.78% | 88.84% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.76% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.72% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.37% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.30% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.45% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682433 |
| LOTUS | LTS0092526 |
| wikiData | Q105275813 |