16-Acetyl-23-(2-methylbut-3-en-2-yl)-12-propan-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 | 7c65c029-6c56-4a5f-a963-e22d82d39579 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 16-acetyl-23-(2-methylbut-3-en-2-yl)-12-propan-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/C30H32N4O3/c1-7-29(5,6)30-16-23-25-31-21-14-10-8-12-19(21)26(36)34(25)24(17(2)3)27(37)33(23)28(30)32(18(4)35)22-15-11-9-13-20(22)30/h7-15,17,23-24,28H,1,16H2,2-6H3 |
| InChI Key | KQMADIVDSZQPHC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32N4O3 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.24744090 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 16-Acetyl-23-(2-methylbut-3-en-2-yl)-12-propan-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/2023/11/5c9767b0-85ca-11ee-bdd0-1d96c09875cc.jpg "2D Structure of 16-Acetyl-23-(2-methylbut-3-en-2-yl)-12-propan-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 | - | 0.7017 | 70.17% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6392 | 63.92% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.7623 | 76.23% |
| OCT2 inhibitior | - | 0.7464 | 74.64% |
| BSEP inhibitior | + | 0.9006 | 90.06% |
| P-glycoprotein inhibitior | + | 0.9161 | 91.61% |
| P-glycoprotein substrate | + | 0.5217 | 52.17% |
| CYP3A4 substrate | + | 0.6862 | 68.62% |
| CYP2C9 substrate | + | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| 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 | + | 0.5334 | 53.34% |
| 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 | - | 0.9386 | 93.86% |
| Skin irritation | - | 0.8080 | 80.80% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8322 | 83.22% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6897 | 68.97% |
| skin sensitisation | - | 0.8682 | 86.82% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8680 | 86.80% |
| Nephrotoxicity | - | 0.6705 | 67.05% |
| Acute Oral Toxicity (c) | III | 0.5851 | 58.51% |
| Estrogen receptor binding | + | 0.6922 | 69.22% |
| Androgen receptor binding | + | 0.6993 | 69.93% |
| Thyroid receptor binding | + | 0.6930 | 69.30% |
| Glucocorticoid receptor binding | + | 0.7417 | 74.17% |
| Aromatase binding | + | 0.5938 | 59.38% |
| PPAR gamma | + | 0.6316 | 63.16% |
| Honey bee toxicity | - | 0.7771 | 77.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.21% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.67% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.28% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.22% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.71% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.41% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.33% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.43% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.06% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.32% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.78% | 85.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.84% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.48% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.39% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.20% | 91.49% |
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 | 162877546 |
| LOTUS | LTS0065166 |
| wikiData | Q104170521 |