10-[2-(4-hydroxyphenyl)ethylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,8(12),9-tetraen-11-one
| Internal ID | f41a2248-082d-42a6-9b31-31752ad07fe8 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 10-[2-(4-hydroxyphenyl)ethylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,8(12),9-tetraen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H19N3O2/c1-22-9-7-13-11-21-18-17(13)16(22)10-15(19(18)24)20-8-6-12-2-4-14(23)5-3-12/h2-5,10-11,20,23H,6-9H2,1H3 |
| InChI Key | NVFBDRAXXQWLHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H19N3O2 |
| Molecular Weight | 321.40 g/mol |
| Exact Mass | 321.147726857 g/mol |
| Topological Polar Surface Area (TPSA) | 64.90 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10-[2-(4-hydroxyphenyl)ethylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,8(12),9-tetraen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/d3c239f0-8616-11ee-b610-7da5170bacc7.jpg "2D Structure of 10-[2-(4-hydroxyphenyl)ethylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,8(12),9-tetraen-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | - | 0.5371 | 53.71% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5771 | 57.71% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8485 | 84.85% |
| P-glycoprotein inhibitior | - | 0.4739 | 47.39% |
| P-glycoprotein substrate | + | 0.7852 | 78.52% |
| CYP3A4 substrate | + | 0.6144 | 61.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3452 | 34.52% |
| CYP3A4 inhibition | - | 0.7024 | 70.24% |
| CYP2C9 inhibition | - | 0.8445 | 84.45% |
| CYP2C19 inhibition | - | 0.8371 | 83.71% |
| CYP2D6 inhibition | - | 0.5996 | 59.96% |
| CYP1A2 inhibition | - | 0.5744 | 57.44% |
| CYP2C8 inhibition | - | 0.5599 | 55.99% |
| CYP inhibitory promiscuity | - | 0.5873 | 58.73% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5879 | 58.79% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9825 | 98.25% |
| Skin irritation | - | 0.7301 | 73.01% |
| Skin corrosion | - | 0.8947 | 89.47% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4802 | 48.02% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.8182 | 81.82% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5812 | 58.12% |
| Acute Oral Toxicity (c) | III | 0.5473 | 54.73% |
| Estrogen receptor binding | + | 0.7432 | 74.32% |
| Androgen receptor binding | + | 0.7895 | 78.95% |
| Thyroid receptor binding | + | 0.7020 | 70.20% |
| Glucocorticoid receptor binding | + | 0.7859 | 78.59% |
| Aromatase binding | + | 0.7148 | 71.48% |
| PPAR gamma | + | 0.6483 | 64.83% |
| Honey bee toxicity | - | 0.8618 | 86.18% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4307 | 43.07% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.31% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.38% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.68% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.35% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.33% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.88% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.67% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.39% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.35% | 98.59% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.34% | 95.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.02% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.33% | 91.11% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.15% | 96.39% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.13% | 85.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.97% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.46% | 96.90% |
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 | 101690972 |
| LOTUS | LTS0173713 |
| wikiData | Q105186210 |