10-[2-(4-Hydroxyphenyl)ethylimino]-2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
| Internal ID | bcd3a7dc-475c-43d6-8eaa-06f75ef5360a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 10-[2-(4-hydroxyphenyl)ethylimino]-2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one |
| SMILES (Canonical) | CN1CCC2=CN(C3=C2C1=CC(=NCCC4=CC=C(C=C4)O)C3=O)C |
| SMILES (Isomeric) | CN1CCC2=CN(C3=C2C1=CC(=NCCC4=CC=C(C=C4)O)C3=O)C |
| InChI | InChI=1S/C20H21N3O2/c1-22-10-8-14-12-23(2)19-18(14)17(22)11-16(20(19)25)21-9-7-13-3-5-15(24)6-4-13/h3-6,11-12,24H,7-10H2,1-2H3 |
| InChI Key | OLEMIURMTKKFSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H21N3O2 |
| Molecular Weight | 335.40 g/mol |
| Exact Mass | 335.16337692 g/mol |
| Topological Polar Surface Area (TPSA) | 57.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10-[2-(4-Hydroxyphenyl)ethylimino]-2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/87acf1e0-834f-11ee-9d7a-b791829e208e.jpg "2D Structure of 10-[2-(4-Hydroxyphenyl)ethylimino]-2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9584 | 95.84% |
| Caco-2 | + | 0.5983 | 59.83% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5827 | 58.27% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7617 | 76.17% |
| P-glycoprotein inhibitior | + | 0.6494 | 64.94% |
| P-glycoprotein substrate | + | 0.5286 | 52.86% |
| CYP3A4 substrate | + | 0.5893 | 58.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7182 | 71.82% |
| CYP3A4 inhibition | + | 0.5284 | 52.84% |
| CYP2C9 inhibition | - | 0.8159 | 81.59% |
| CYP2C19 inhibition | - | 0.8094 | 80.94% |
| CYP2D6 inhibition | + | 0.5614 | 56.14% |
| CYP1A2 inhibition | + | 0.5576 | 55.76% |
| CYP2C8 inhibition | - | 0.6657 | 66.57% |
| CYP inhibitory promiscuity | + | 0.6615 | 66.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6044 | 60.44% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9744 | 97.44% |
| Skin irritation | - | 0.7535 | 75.35% |
| Skin corrosion | - | 0.9141 | 91.41% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5369 | 53.69% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.8341 | 83.41% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6535 | 65.35% |
| Acute Oral Toxicity (c) | III | 0.6250 | 62.50% |
| Estrogen receptor binding | + | 0.8071 | 80.71% |
| Androgen receptor binding | + | 0.7577 | 75.77% |
| Thyroid receptor binding | + | 0.8326 | 83.26% |
| Glucocorticoid receptor binding | + | 0.8039 | 80.39% |
| Aromatase binding | + | 0.6849 | 68.49% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7788 | 77.88% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8342 | 83.42% |
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 | 98.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.08% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.48% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.93% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.75% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.93% | 95.17% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 88.44% | 96.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.03% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.90% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.82% | 91.11% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.40% | 95.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.31% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.48% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.09% | 96.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.00% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.44% | 89.00% |
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 | 163189846 |
| LOTUS | LTS0057542 |
| wikiData | Q105193931 |