[(1S,2R,3S,4R)-5-cyano-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate
| Internal ID | 629a207f-62aa-4156-a837-15f724ce1b6a |
| IUPAC Name | [(1S,2R,3S,4R)-5-cyano-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C2=C(C(C(C1(C)O)O)O)C3=C(N2C#N)C(=O)C4=C(C3=O)C=CC=C4O |
| SMILES (Isomeric) | CC(C)C(=O)O[C@@H]1C2=C([C@@H]([C@H]([C@]1(C)O)O)O)C3=C(N2C#N)C(=O)C4=C(C3=O)C=CC=C4O |
| InChI | InChI=1S/C22H20N2O8/c1-8(2)21(30)32-20-15-13(18(28)19(29)22(20,3)31)12-14(24(15)7-23)17(27)11-9(16(12)26)5-4-6-10(11)25/h4-6,8,18-20,25,28-29,31H,1-3H3/t18-,19+,20+,22-/m0/s1 |
| InChI Key | JXVISNKVWBRMFM-HIUFNZKISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20N2O8 |
| Molecular Weight | 440.40 g/mol |
| Exact Mass | 440.12196560 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4R)-5-cyano-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2f651680-8656-11ee-b135-67966062f85f.jpg "2D Structure of [(1S,2R,3S,4R)-5-cyano-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6999 | 69.99% |
| Caco-2 | - | 0.7870 | 78.70% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5808 | 58.08% |
| OATP2B1 inhibitior | + | 0.5787 | 57.87% |
| OATP1B1 inhibitior | + | 0.8590 | 85.90% |
| OATP1B3 inhibitior | + | 0.9201 | 92.01% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4647 | 46.47% |
| P-glycoprotein inhibitior | - | 0.5213 | 52.13% |
| P-glycoprotein substrate | - | 0.5988 | 59.88% |
| CYP3A4 substrate | + | 0.6607 | 66.07% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.8384 | 83.84% |
| CYP2C9 inhibition | - | 0.6847 | 68.47% |
| CYP2C19 inhibition | - | 0.6477 | 64.77% |
| CYP2D6 inhibition | - | 0.8530 | 85.30% |
| CYP1A2 inhibition | + | 0.5146 | 51.46% |
| CYP2C8 inhibition | - | 0.6590 | 65.90% |
| CYP inhibitory promiscuity | - | 0.6083 | 60.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4475 | 44.75% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8499 | 84.99% |
| Skin irritation | - | 0.8237 | 82.37% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7376 | 73.76% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8855 | 88.55% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6181 | 61.81% |
| Acute Oral Toxicity (c) | III | 0.5871 | 58.71% |
| Estrogen receptor binding | + | 0.6817 | 68.17% |
| Androgen receptor binding | + | 0.6468 | 64.68% |
| Thyroid receptor binding | + | 0.5250 | 52.50% |
| Glucocorticoid receptor binding | + | 0.6504 | 65.04% |
| Aromatase binding | - | 0.4918 | 49.18% |
| PPAR gamma | + | 0.7697 | 76.97% |
| Honey bee toxicity | - | 0.6258 | 62.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9432 | 94.32% |
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 | 98.69% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.90% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.79% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.49% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.59% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.59% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.49% | 82.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.32% | 98.75% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.81% | 95.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.79% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.50% | 94.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.36% | 96.67% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.89% | 97.53% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.56% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.02% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.25% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10321005 |
| LOTUS | LTS0172853 |
| wikiData | Q105136817 |