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-2,4,6,8,17,19,21-heptaene-10,13-dione
| Internal ID | 237a89fb-9dab-40ba-b8a3-1949bea6d634 |
| 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-2,4,6,8,17,19,21-heptaene-10,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H28N4O3/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/h6-14,16,22,26H,1,15H2,2-5H3 |
| InChI Key | XTLQWSBGQKPGCF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H28N4O3 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.21614077 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.09 |
| 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-2,4,6,8,17,19,21-heptaene-10,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1fe06210-85ae-11ee-8a28-3bdc265b9586.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-2,4,6,8,17,19,21-heptaene-10,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.6648 | 66.48% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6392 | 63.92% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8613 | 86.13% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7464 | 74.64% |
| BSEP inhibitior | + | 0.9017 | 90.17% |
| P-glycoprotein inhibitior | + | 0.9511 | 95.11% |
| P-glycoprotein substrate | - | 0.5301 | 53.01% |
| CYP3A4 substrate | + | 0.6809 | 68.09% |
| CYP2C9 substrate | - | 0.5848 | 58.48% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | + | 0.6568 | 65.68% |
| CYP2C9 inhibition | + | 0.6133 | 61.33% |
| CYP2C19 inhibition | - | 0.5509 | 55.09% |
| CYP2D6 inhibition | - | 0.8895 | 88.95% |
| CYP1A2 inhibition | + | 0.5402 | 54.02% |
| CYP2C8 inhibition | + | 0.5240 | 52.40% |
| CYP inhibitory promiscuity | + | 0.5358 | 53.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5588 | 55.88% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9412 | 94.12% |
| Skin irritation | - | 0.8080 | 80.80% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | + | 0.5463 | 54.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8529 | 85.29% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6717 | 67.17% |
| skin sensitisation | - | 0.8682 | 86.82% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8680 | 86.80% |
| Nephrotoxicity | + | 0.4738 | 47.38% |
| Acute Oral Toxicity (c) | III | 0.5851 | 58.51% |
| Estrogen receptor binding | + | 0.6742 | 67.42% |
| Androgen receptor binding | + | 0.7268 | 72.68% |
| Thyroid receptor binding | + | 0.7319 | 73.19% |
| Glucocorticoid receptor binding | + | 0.7332 | 73.32% |
| Aromatase binding | + | 0.5686 | 56.86% |
| PPAR gamma | + | 0.6368 | 63.68% |
| Honey bee toxicity | - | 0.8171 | 81.71% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9701 | 97.01% |
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 | 96.09% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.18% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.98% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.94% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.28% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.06% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.08% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.96% | 91.49% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.13% | 96.39% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.40% | 100.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.85% | 96.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.62% | 92.97% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.79% | 98.46% |
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 | 22629149 |
| LOTUS | LTS0269033 |
| wikiData | Q104201338 |