16-(Methoxymethyl)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | a76bf658-e622-46f3-be78-7091e2b228fe |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 16-(methoxymethyl)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33N3O3/c1-7-23(4,5)24-13-19-20(28)25-17(12-15(2)3)21(29)27(19)22(24)26(14-30-6)18-11-9-8-10-16(18)24/h7-11,15,17,19,22H,1,12-14H2,2-6H3,(H,25,28) |
| InChI Key | XKVYLKJFRXEXTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H33N3O3 |
| Molecular Weight | 411.50 g/mol |
| Exact Mass | 411.25219192 g/mol |
| Topological Polar Surface Area (TPSA) | 61.90 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 16-(Methoxymethyl)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c10ff730-85cc-11ee-8d6b-f11e4ec234a5.jpg "2D Structure of 16-(Methoxymethyl)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.5866 | 58.66% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4858 | 48.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8399 | 83.99% |
| BSEP inhibitior | + | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | + | 0.6131 | 61.31% |
| P-glycoprotein substrate | + | 0.6671 | 66.71% |
| CYP3A4 substrate | + | 0.6621 | 66.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | + | 0.6250 | 62.50% |
| CYP2C9 inhibition | - | 0.6348 | 63.48% |
| CYP2C19 inhibition | - | 0.5459 | 54.59% |
| CYP2D6 inhibition | - | 0.7677 | 76.77% |
| CYP1A2 inhibition | + | 0.5770 | 57.70% |
| CYP2C8 inhibition | - | 0.5961 | 59.61% |
| CYP inhibitory promiscuity | - | 0.6604 | 66.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6512 | 65.12% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9753 | 97.53% |
| Skin irritation | - | 0.7739 | 77.39% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4007 | 40.07% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6358 | 63.58% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6749 | 67.49% |
| Acute Oral Toxicity (c) | III | 0.5951 | 59.51% |
| Estrogen receptor binding | + | 0.6463 | 64.63% |
| Androgen receptor binding | + | 0.6843 | 68.43% |
| Thyroid receptor binding | + | 0.6469 | 64.69% |
| Glucocorticoid receptor binding | + | 0.6264 | 62.64% |
| Aromatase binding | + | 0.5833 | 58.33% |
| PPAR gamma | + | 0.6893 | 68.93% |
| Honey bee toxicity | - | 0.7405 | 74.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9630 | 96.30% |
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 | 98.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.09% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.09% | 92.97% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.20% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.52% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.38% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.34% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.53% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.61% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.36% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.91% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.07% | 97.05% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.62% | 90.24% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.99% | 93.40% |
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 | 74950448 |
| LOTUS | LTS0223446 |
| wikiData | Q105329731 |