Zyzzyanone D
| Internal ID | e75e43a4-7d5c-457a-9e16-359c7f1f42a7 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | N-[2-[3-(4-hydroxyphenyl)-4,8-dioxo-1,7-dihydropyrrolo[3,2-f]indol-5-yl]ethyl]-N-methylformamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H17N3O4/c1-23(10-24)7-6-12-8-21-17-15(12)19(26)16-14(9-22-18(16)20(17)27)11-2-4-13(25)5-3-11/h2-5,8-10,21-22,25H,6-7H2,1H3 |
| InChI Key | OBNMCBPRQYXKOU-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H17N3O4 |
| Molecular Weight | 363.40 g/mol |
| Exact Mass | 363.12190603 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL463287 |
| N-[2-[3-(4-hydroxyphenyl)-4,8-dioxo-1,7-dihydropyrrolo[3,2-f]indol-5-yl]ethyl]-N-methylformamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9370 | 93.70% |
| Caco-2 | - | 0.7471 | 74.71% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7757 | 77.57% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.8399 | 83.99% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7779 | 77.79% |
| BSEP inhibitior | + | 0.7213 | 72.13% |
| P-glycoprotein inhibitior | - | 0.4931 | 49.31% |
| P-glycoprotein substrate | - | 0.5612 | 56.12% |
| CYP3A4 substrate | + | 0.6209 | 62.09% |
| CYP2C9 substrate | + | 0.5816 | 58.16% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | - | 0.5567 | 55.67% |
| CYP2C9 inhibition | - | 0.7167 | 71.67% |
| CYP2C19 inhibition | - | 0.7809 | 78.09% |
| CYP2D6 inhibition | - | 0.8422 | 84.22% |
| CYP1A2 inhibition | - | 0.8271 | 82.71% |
| CYP2C8 inhibition | + | 0.5527 | 55.27% |
| CYP inhibitory promiscuity | - | 0.6026 | 60.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6586 | 65.86% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9236 | 92.36% |
| Skin irritation | - | 0.8024 | 80.24% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7805 | 78.05% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5494 | 54.94% |
| skin sensitisation | - | 0.9037 | 90.37% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6490 | 64.90% |
| Estrogen receptor binding | + | 0.8120 | 81.20% |
| Androgen receptor binding | + | 0.7840 | 78.40% |
| Thyroid receptor binding | + | 0.6152 | 61.52% |
| Glucocorticoid receptor binding | + | 0.8067 | 80.67% |
| Aromatase binding | + | 0.7679 | 76.79% |
| PPAR gamma | + | 0.6840 | 68.40% |
| Honey bee toxicity | - | 0.8363 | 83.63% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7724 | 77.24% |
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 | 99.19% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.43% | 95.64% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 94.25% | 98.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.33% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.47% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.04% | 98.59% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.89% | 93.10% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 87.01% | 95.42% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.84% | 83.10% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 86.71% | 81.58% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.55% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.20% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.62% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.51% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.76% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.06% | 95.93% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.32% | 96.67% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.19% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11717517 |
| LOTUS | LTS0131910 |
| wikiData | Q105189084 |