(2-acetyloxy-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl) propanoate
| Internal ID | a2981bb5-e7cf-444d-93b3-b920f6ae512d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | (2-acetyloxy-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl) propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H20N2O9/c1-4-12(28)34-21-17-15(20(31)22(23(21,3)32)33-9(2)26)14-16(25(17)8-24)19(30)13-10(18(14)29)6-5-7-11(13)27/h5-7,20-22,27,31-32H,4H2,1-3H3 |
| InChI Key | SVEQKWXOEAIICG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H20N2O9 |
| Molecular Weight | 468.40 g/mol |
| Exact Mass | 468.11688022 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2-acetyloxy-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl) propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/45e6d6c0-825f-11ee-9e17-15bf11121c35.jpg "2D Structure of (2-acetyloxy-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl) propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8139 | 81.39% |
| Caco-2 | - | 0.8169 | 81.69% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5326 | 53.26% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.8417 | 84.17% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7402 | 74.02% |
| P-glycoprotein inhibitior | + | 0.5987 | 59.87% |
| P-glycoprotein substrate | + | 0.5589 | 55.89% |
| CYP3A4 substrate | + | 0.6808 | 68.08% |
| CYP2C9 substrate | + | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.8409 | 84.09% |
| CYP2C9 inhibition | - | 0.6375 | 63.75% |
| CYP2C19 inhibition | - | 0.6542 | 65.42% |
| CYP2D6 inhibition | - | 0.8828 | 88.28% |
| CYP1A2 inhibition | - | 0.6105 | 61.05% |
| CYP2C8 inhibition | + | 0.5777 | 57.77% |
| CYP inhibitory promiscuity | + | 0.5660 | 56.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4313 | 43.13% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8641 | 86.41% |
| Skin irritation | - | 0.8341 | 83.41% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7779 | 77.79% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6428 | 64.28% |
| skin sensitisation | - | 0.8902 | 89.02% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5953 | 59.53% |
| Acute Oral Toxicity (c) | III | 0.5699 | 56.99% |
| Estrogen receptor binding | + | 0.8191 | 81.91% |
| Androgen receptor binding | + | 0.6352 | 63.52% |
| Thyroid receptor binding | + | 0.5184 | 51.84% |
| Glucocorticoid receptor binding | + | 0.7478 | 74.78% |
| Aromatase binding | + | 0.5318 | 53.18% |
| PPAR gamma | + | 0.8085 | 80.85% |
| Honey bee toxicity | - | 0.6667 | 66.67% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8568 | 85.68% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 99.25% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.13% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.22% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.39% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.46% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.79% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.57% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.91% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.78% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.04% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.63% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.98% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85135798 |
| LOTUS | LTS0151450 |
| wikiData | Q105261911 |