[(1S,2R,3R,4R)-2-Acetyloxy-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate
| Internal ID | 9ddf1d0c-1f7d-4a43-aae8-183184b1e4cf |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | [(1S,2R,3R,4R)-2-acetyloxy-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H22N2O9/c1-9(2)23(32)35-21-17-15(20(31)22(24(21,4)33)34-10(3)27)14-16(26(17)8-25)19(30)13-11(18(14)29)6-5-7-12(13)28/h5-7,9,20-22,28,31,33H,1-4H3/t20-,21+,22+,24+/m0/s1 |
| InChI Key | URROGYQLXVLJJM-JVNMPXIPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H22N2O9 |
| Molecular Weight | 482.40 g/mol |
| Exact Mass | 482.13253028 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4R)-2-Acetyloxy-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1f6070d0-84d1-11ee-b3bc-3dc0b2ad47f7.jpg "2D Structure of [(1S,2R,3R,4R)-2-Acetyloxy-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8027 | 80.27% |
| Caco-2 | - | 0.7821 | 78.21% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5931 | 59.31% |
| OATP2B1 inhibitior | - | 0.7088 | 70.88% |
| OATP1B1 inhibitior | + | 0.8551 | 85.51% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6695 | 66.95% |
| P-glycoprotein inhibitior | + | 0.6365 | 63.65% |
| P-glycoprotein substrate | - | 0.5384 | 53.84% |
| CYP3A4 substrate | + | 0.6797 | 67.97% |
| CYP2C9 substrate | + | 0.6116 | 61.16% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | - | 0.8432 | 84.32% |
| CYP2C9 inhibition | - | 0.6123 | 61.23% |
| CYP2C19 inhibition | - | 0.5974 | 59.74% |
| CYP2D6 inhibition | - | 0.8584 | 85.84% |
| CYP1A2 inhibition | + | 0.5310 | 53.10% |
| CYP2C8 inhibition | + | 0.4487 | 44.87% |
| CYP inhibitory promiscuity | + | 0.5072 | 50.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4333 | 43.33% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8479 | 84.79% |
| Skin irritation | - | 0.8317 | 83.17% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7638 | 76.38% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8938 | 89.38% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7267 | 72.67% |
| Acute Oral Toxicity (c) | III | 0.5816 | 58.16% |
| Estrogen receptor binding | + | 0.7821 | 78.21% |
| Androgen receptor binding | + | 0.6600 | 66.00% |
| Thyroid receptor binding | + | 0.5629 | 56.29% |
| Glucocorticoid receptor binding | + | 0.7156 | 71.56% |
| Aromatase binding | - | 0.5666 | 56.66% |
| PPAR gamma | + | 0.8048 | 80.48% |
| Honey bee toxicity | - | 0.5858 | 58.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9344 | 93.44% |
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 | 99.06% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 99.01% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.10% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.51% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.57% | 99.15% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.91% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.93% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.94% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.49% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.30% | 94.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.02% | 96.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.16% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.85% | 94.45% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.93% | 95.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.74% | 85.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.84% | 95.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.91% | 96.77% |
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 | 10254660 |
| LOTUS | LTS0220760 |
| wikiData | Q105277994 |