Zyzzyanone C
| Internal ID | eaf073fb-20e8-4de2-a30a-6e6158808595 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | N-[2-[5-(4-hydroxyphenyl)-1-methyl-4,8-dioxo-7H-pyrrolo[3,2-f]indol-3-yl]ethyl]-N-methylformamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H19N3O4/c1-23(11-25)8-7-13-10-24(2)19-16(13)20(27)17-15(9-22-18(17)21(19)28)12-3-5-14(26)6-4-12/h3-6,9-11,22,26H,7-8H2,1-2H3 |
| InChI Key | XVILBCSQUJVEAO-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H19N3O4 |
| Molecular Weight | 377.40 g/mol |
| Exact Mass | 377.13755610 g/mol |
| Topological Polar Surface Area (TPSA) | 95.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL463286 |
| N-[2-[5-(4-hydroxyphenyl)-1-methyl-4,8-dioxo-7H-pyrrolo[3,2-f]indol-3-yl]ethyl]-N-methylformamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9457 | 94.57% |
| Caco-2 | - | 0.6026 | 60.26% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7520 | 75.20% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6779 | 67.79% |
| BSEP inhibitior | + | 0.7369 | 73.69% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5716 | 57.16% |
| CYP3A4 substrate | + | 0.6381 | 63.81% |
| CYP2C9 substrate | + | 0.7394 | 73.94% |
| CYP2D6 substrate | - | 0.8485 | 84.85% |
| CYP3A4 inhibition | - | 0.5603 | 56.03% |
| CYP2C9 inhibition | - | 0.7674 | 76.74% |
| CYP2C19 inhibition | - | 0.8533 | 85.33% |
| CYP2D6 inhibition | - | 0.8707 | 87.07% |
| CYP1A2 inhibition | - | 0.7572 | 75.72% |
| CYP2C8 inhibition | + | 0.5468 | 54.68% |
| CYP inhibitory promiscuity | - | 0.7658 | 76.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6281 | 62.81% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | - | 0.8232 | 82.32% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7085 | 70.85% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5720 | 57.20% |
| skin sensitisation | - | 0.9083 | 90.83% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6090 | 60.90% |
| Acute Oral Toxicity (c) | III | 0.7363 | 73.63% |
| Estrogen receptor binding | + | 0.7466 | 74.66% |
| Androgen receptor binding | + | 0.7398 | 73.98% |
| Thyroid receptor binding | + | 0.6060 | 60.60% |
| Glucocorticoid receptor binding | + | 0.8615 | 86.15% |
| Aromatase binding | + | 0.7728 | 77.28% |
| PPAR gamma | + | 0.6488 | 64.88% |
| Honey bee toxicity | - | 0.8204 | 82.04% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8306 | 83.06% |
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 | 99.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.01% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.58% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.16% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.64% | 91.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.63% | 98.59% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.46% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.02% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.20% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.46% | 95.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.93% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.88% | 95.93% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.63% | 96.67% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.81% | 95.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.76% | 88.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.62% | 96.25% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 82.60% | 81.58% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.31% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.83% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.48% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.32% | 86.92% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 80.13% | 99.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11639449 |
| LOTUS | LTS0020954 |
| wikiData | Q105342907 |