Speradine E
| Internal ID | 7f04bb7d-8836-4b70-867c-1b8e9e1b130e |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | methyl 3-oxo-3-(5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9,11-pentaen-4-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18N2O5/c1-20(2)11-8-10-6-5-7-12-15(10)17(18(25)21(12)3)16(11)19(26)22(20)13(23)9-14(24)27-4/h5-8H,9H2,1-4H3 |
| InChI Key | IJQOCPUOONIEFG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18N2O5 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.12157168 g/mol |
| Topological Polar Surface Area (TPSA) | 84.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| methyl 3-oxo-3-(5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9,11-pentaen-4-yl)propanoate |
| methyl 3-oxo-3-(5,5,13-trimethyl-3,14-dioxo-4,13-diazatetracyclo(6.6.1.02,6.012,15)pentadeca-1(15),2(6),7,9,11-pentaen-4-yl)propanoate |
| RefChem:184600 |
| CHEBI:202250 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9393 | 93.93% |
| Caco-2 | + | 0.7584 | 75.84% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5957 | 59.57% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.8503 | 85.03% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6660 | 66.60% |
| P-glycoprotein inhibitior | - | 0.5339 | 53.39% |
| P-glycoprotein substrate | - | 0.5717 | 57.17% |
| CYP3A4 substrate | + | 0.6031 | 60.31% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.6269 | 62.69% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5144 | 51.44% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.5638 | 56.38% |
| CYP2C8 inhibition | - | 0.5576 | 55.76% |
| CYP inhibitory promiscuity | + | 0.5161 | 51.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5009 | 50.09% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | - | 0.8339 | 83.39% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5194 | 51.94% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6111 | 61.11% |
| skin sensitisation | - | 0.8895 | 88.95% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6942 | 69.42% |
| Acute Oral Toxicity (c) | III | 0.5132 | 51.32% |
| Estrogen receptor binding | + | 0.7525 | 75.25% |
| Androgen receptor binding | + | 0.7243 | 72.43% |
| Thyroid receptor binding | - | 0.5840 | 58.40% |
| Glucocorticoid receptor binding | + | 0.6838 | 68.38% |
| Aromatase binding | - | 0.5212 | 52.12% |
| PPAR gamma | + | 0.7346 | 73.46% |
| Honey bee toxicity | - | 0.8727 | 87.27% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9725 | 97.25% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.81% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.07% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.63% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.69% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.02% | 82.69% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.00% | 96.67% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 83.88% | 89.49% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.38% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.59% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.59% | 90.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.04% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102126914 |
| LOTUS | LTS0186285 |
| wikiData | Q77370185 |