16-Acetyl-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,17,19,21-octaene-10,13-dione
| Internal ID | 769b62df-16b2-4318-aa53-664ddbf4fada |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 16-acetyl-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,17,19,21-octaene-10,13-dione |
| SMILES (Canonical) | CC1C(=O)N2C3C(C=C2C4=NC5=CC=CC=C5C(=O)N14)(C6=CC=CC=C6N3C(=O)C)C(C)(C)C=C |
| SMILES (Isomeric) | CC1C(=O)N2C3C(C=C2C4=NC5=CC=CC=C5C(=O)N14)(C6=CC=CC=C6N3C(=O)C)C(C)(C)C=C |
| InChI | InChI=1S/C28H26N4O3/c1-6-27(4,5)28-15-22-23-29-20-13-9-7-11-18(20)25(35)30(23)16(2)24(34)32(22)26(28)31(17(3)33)21-14-10-8-12-19(21)28/h6-16,26H,1H2,2-5H3 |
| InChI Key | BYWOVWYAIMFWSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H26N4O3 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.20049070 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 16-Acetyl-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,17,19,21-octaene-10,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bc2e9f60-85cf-11ee-82a6-a1e693843cca.jpg "2D Structure of 16-Acetyl-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,17,19,21-octaene-10,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.6354 | 63.54% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7439 | 74.39% |
| OATP2B1 inhibitior | - | 0.7113 | 71.13% |
| OATP1B1 inhibitior | + | 0.8565 | 85.65% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7816 | 78.16% |
| BSEP inhibitior | + | 0.9623 | 96.23% |
| P-glycoprotein inhibitior | + | 0.9232 | 92.32% |
| P-glycoprotein substrate | - | 0.6043 | 60.43% |
| CYP3A4 substrate | + | 0.6823 | 68.23% |
| CYP2C9 substrate | + | 0.5733 | 57.33% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | + | 0.7481 | 74.81% |
| CYP2C9 inhibition | + | 0.6891 | 68.91% |
| CYP2C19 inhibition | + | 0.5347 | 53.47% |
| CYP2D6 inhibition | - | 0.8529 | 85.29% |
| CYP1A2 inhibition | + | 0.6250 | 62.50% |
| CYP2C8 inhibition | + | 0.6209 | 62.09% |
| CYP inhibitory promiscuity | + | 0.7699 | 76.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4977 | 49.77% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9067 | 90.67% |
| Skin irritation | - | 0.8036 | 80.36% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | + | 0.6263 | 62.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8181 | 81.81% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6592 | 65.92% |
| skin sensitisation | - | 0.8631 | 86.31% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.8680 | 86.80% |
| Nephrotoxicity | + | 0.4857 | 48.57% |
| Acute Oral Toxicity (c) | III | 0.5257 | 52.57% |
| Estrogen receptor binding | + | 0.7231 | 72.31% |
| Androgen receptor binding | + | 0.7198 | 71.98% |
| Thyroid receptor binding | + | 0.7704 | 77.04% |
| Glucocorticoid receptor binding | + | 0.7630 | 76.30% |
| Aromatase binding | + | 0.6028 | 60.28% |
| PPAR gamma | + | 0.6764 | 67.64% |
| Honey bee toxicity | - | 0.8248 | 82.48% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9721 | 97.21% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.12% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.62% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.36% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.17% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.98% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.93% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.38% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.66% | 96.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.36% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.75% | 91.11% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.04% | 96.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.89% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.97% | 93.65% |
| CHEMBL5028 | O14672 | ADAM10 | 80.24% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162874620 |
| LOTUS | LTS0181323 |
| wikiData | Q103817159 |