(1,2,4-triacetyloxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazol-3-yl) 2-methylpropanoate
| Internal ID | 792bc70a-2857-4716-9af7-6ef613b687b9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | (1,2,4-triacetyloxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazol-3-yl) 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H26N2O11/c1-11(2)27(37)41-28(6)25(39-13(4)32)21-19(24(38-12(3)31)26(28)40-14(5)33)18-20(30(21)10-29)23(36)17-15(22(18)35)8-7-9-16(17)34/h7-9,11,24-26,34H,1-6H3 |
| InChI Key | OXMAIWPKYNHSOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H26N2O11 |
| Molecular Weight | 566.50 g/mol |
| Exact Mass | 566.15365965 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1,2,4-triacetyloxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazol-3-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/17dedfb0-8599-11ee-a889-1ffe2dee4fd3.jpg "2D Structure of (1,2,4-triacetyloxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazol-3-yl) 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9141 | 91.41% |
| Caco-2 | - | 0.7947 | 79.47% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6360 | 63.60% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8618 | 86.18% |
| OATP1B3 inhibitior | + | 0.9204 | 92.04% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8438 | 84.38% |
| P-glycoprotein inhibitior | + | 0.8017 | 80.17% |
| P-glycoprotein substrate | - | 0.5315 | 53.15% |
| CYP3A4 substrate | + | 0.6791 | 67.91% |
| CYP2C9 substrate | + | 0.8015 | 80.15% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.6945 | 69.45% |
| CYP2C9 inhibition | - | 0.5923 | 59.23% |
| CYP2C19 inhibition | - | 0.5939 | 59.39% |
| CYP2D6 inhibition | - | 0.8619 | 86.19% |
| CYP1A2 inhibition | + | 0.5466 | 54.66% |
| CYP2C8 inhibition | + | 0.5171 | 51.71% |
| CYP inhibitory promiscuity | - | 0.5607 | 56.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9030 | 90.30% |
| Carcinogenicity (trinary) | Non-required | 0.3993 | 39.93% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8848 | 88.48% |
| Skin irritation | - | 0.8365 | 83.65% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6123 | 61.23% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9026 | 90.26% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6559 | 65.59% |
| Acute Oral Toxicity (c) | III | 0.5594 | 55.94% |
| Estrogen receptor binding | + | 0.8253 | 82.53% |
| Androgen receptor binding | + | 0.7463 | 74.63% |
| Thyroid receptor binding | + | 0.6586 | 65.86% |
| Glucocorticoid receptor binding | + | 0.7693 | 76.93% |
| Aromatase binding | + | 0.5411 | 54.11% |
| PPAR gamma | + | 0.7781 | 77.81% |
| Honey bee toxicity | - | 0.5776 | 57.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9447 | 94.47% |
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 | 99.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.16% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.51% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.19% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.65% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.46% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.87% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.76% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.86% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.47% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.90% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.97% | 85.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.34% | 96.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.39% | 98.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.27% | 94.08% |
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 | 163054233 |
| LOTUS | LTS0149092 |
| wikiData | Q104193943 |