(5Z)-4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene
| Internal ID | fe168045-628e-4efa-a35e-4135d7584985 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins |
| IUPAC Name | (5Z)-4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene |
| SMILES (Canonical) | COC1=CC2=NC1=CC3=CC=C(N3)CCCCCCCCCC4=CC=C2N4 |
| SMILES (Isomeric) | COC\1=CC2=N/C1=C\C3=CC=C(N3)CCCCCCCCCC4=CC=C2N4 |
| InChI | InChI=1S/C23H29N3O/c1-27-23-16-21-20-14-13-18(25-20)10-8-6-4-2-3-5-7-9-17-11-12-19(24-17)15-22(23)26-21/h11-16,24-25H,2-10H2,1H3/b22-15- |
| InChI Key | JPPBJMYDABMXAF-JCMHNJIXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29N3O |
| Molecular Weight | 363.50 g/mol |
| Exact Mass | 363.231062557 g/mol |
| Topological Polar Surface Area (TPSA) | 53.20 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.55 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5Z)-4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene](https://plantaedb.com/storage/docs/compounds/2023/11/5z-4-methoxy-232425-triazatetracyclo18211251710pentacosa-122225357920-heptaene.jpg "2D Structure of (5Z)-4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.5417 | 54.17% |
| Blood Brain Barrier | + | 0.7538 | 75.38% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4718 | 47.18% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9276 | 92.76% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9862 | 98.62% |
| P-glycoprotein inhibitior | + | 0.8855 | 88.55% |
| P-glycoprotein substrate | - | 0.6685 | 66.85% |
| CYP3A4 substrate | - | 0.5235 | 52.35% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7634 | 76.34% |
| CYP3A4 inhibition | - | 0.9195 | 91.95% |
| CYP2C9 inhibition | - | 0.7782 | 77.82% |
| CYP2C19 inhibition | - | 0.7647 | 76.47% |
| CYP2D6 inhibition | - | 0.7179 | 71.79% |
| CYP1A2 inhibition | + | 0.5251 | 52.51% |
| CYP2C8 inhibition | + | 0.5268 | 52.68% |
| CYP inhibitory promiscuity | + | 0.5127 | 51.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5975 | 59.75% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.8371 | 83.71% |
| Skin irritation | - | 0.7462 | 74.62% |
| Skin corrosion | - | 0.8905 | 89.05% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8641 | 86.41% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5108 | 51.08% |
| skin sensitisation | - | 0.8432 | 84.32% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8289 | 82.89% |
| Acute Oral Toxicity (c) | III | 0.6275 | 62.75% |
| Estrogen receptor binding | + | 0.8190 | 81.90% |
| Androgen receptor binding | + | 0.5991 | 59.91% |
| Thyroid receptor binding | + | 0.6969 | 69.69% |
| Glucocorticoid receptor binding | + | 0.6823 | 68.23% |
| Aromatase binding | + | 0.7683 | 76.83% |
| PPAR gamma | + | 0.5495 | 54.95% |
| Honey bee toxicity | - | 0.9168 | 91.68% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5672 | 56.72% |
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 | 94.67% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.33% | 93.99% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.39% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.42% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.18% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.65% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.23% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.50% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.30% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.56% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.38% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.91% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.30% | 90.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.54% | 85.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9863839 |
| LOTUS | LTS0185108 |
| wikiData | Q105133054 |