[(2S,10S,12R)-10-(2-methylbut-3-en-2-yl)-13,21-dioxo-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-3-yl] acetate
| Internal ID | 24138a5b-66a5-4d2c-9814-a744cffc1a07 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | [(2S,10S,12R)-10-(2-methylbut-3-en-2-yl)-13,21-dioxo-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H25N3O4/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)27(20)23(25)28(32-15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23+,25+/m1/s1 |
| InChI Key | XDIXJDWWYMCOML-PBXXJUDPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H25N3O4 |
| Molecular Weight | 431.50 g/mol |
| Exact Mass | 431.18450629 g/mol |
| Topological Polar Surface Area (TPSA) | 79.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2S,10S,12R)-10-(2-methylbut-3-en-2-yl)-13,21-dioxo-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6534ea10-863f-11ee-a09c-213345b5a112.jpg "2D Structure of [(2S,10S,12R)-10-(2-methylbut-3-en-2-yl)-13,21-dioxo-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | - | 0.5839 | 58.39% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4306 | 43.06% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8617 | 86.17% |
| P-glycoprotein inhibitior | + | 0.7661 | 76.61% |
| P-glycoprotein substrate | - | 0.5092 | 50.92% |
| CYP3A4 substrate | + | 0.6845 | 68.45% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | + | 0.7007 | 70.07% |
| CYP2C9 inhibition | - | 0.5556 | 55.56% |
| CYP2C19 inhibition | - | 0.5466 | 54.66% |
| CYP2D6 inhibition | - | 0.8640 | 86.40% |
| CYP1A2 inhibition | - | 0.6724 | 67.24% |
| CYP2C8 inhibition | - | 0.6061 | 60.61% |
| CYP inhibitory promiscuity | - | 0.5065 | 50.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5411 | 54.11% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | - | 0.7754 | 77.54% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7942 | 79.42% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5556 | 55.56% |
| skin sensitisation | - | 0.8500 | 85.00% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8805 | 88.05% |
| Nephrotoxicity | + | 0.6634 | 66.34% |
| Acute Oral Toxicity (c) | III | 0.5791 | 57.91% |
| Estrogen receptor binding | + | 0.7185 | 71.85% |
| Androgen receptor binding | + | 0.7501 | 75.01% |
| Thyroid receptor binding | + | 0.6655 | 66.55% |
| Glucocorticoid receptor binding | + | 0.6441 | 64.41% |
| Aromatase binding | - | 0.5073 | 50.73% |
| PPAR gamma | + | 0.7297 | 72.97% |
| Honey bee toxicity | - | 0.8207 | 82.07% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.82% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.79% | 86.33% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 88.90% | 80.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.55% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.36% | 92.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.06% | 97.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.36% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.25% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.44% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.25% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.76% | 93.04% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.89% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.78% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.52% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.45% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.11% | 94.75% |
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 | 139584865 |
| LOTUS | LTS0256251 |
| wikiData | Q77377137 |