10-[2-(4-hydroxyphenyl)ethylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,8(12),9-tetraen-11-one
| Internal ID | 04bbe97a-d351-4d22-9a98-842394ffd731 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 10-[2-(4-hydroxyphenyl)ethylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,8(12),9-tetraen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H17N3O2/c22-13-3-1-11(2-4-13)5-7-20-15-9-14-16-12(6-8-19-14)10-21-17(16)18(15)23/h1-4,9-10,19-20,22H,5-8H2 |
| InChI Key | WSKCHBHIJVJIBM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H17N3O2 |
| Molecular Weight | 307.30 g/mol |
| Exact Mass | 307.132076794 g/mol |
| Topological Polar Surface Area (TPSA) | 73.70 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10-[2-(4-hydroxyphenyl)ethylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,8(12),9-tetraen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/10-2-4-hydroxyphenylethylamino-27-diazatricyclo6310412dodeca-138129-tetraen-11-one.jpg "2D Structure of 10-[2-(4-hydroxyphenyl)ethylamino]-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 | + | 0.9484 | 94.84% |
| Caco-2 | - | 0.7138 | 71.38% |
| Blood Brain Barrier | + | 0.5606 | 56.06% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6663 | 66.63% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9055 | 90.55% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6079 | 60.79% |
| P-glycoprotein inhibitior | - | 0.4589 | 45.89% |
| P-glycoprotein substrate | + | 0.6788 | 67.88% |
| CYP3A4 substrate | + | 0.5794 | 57.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7269 | 72.69% |
| CYP3A4 inhibition | - | 0.8158 | 81.58% |
| CYP2C9 inhibition | - | 0.6455 | 64.55% |
| CYP2C19 inhibition | - | 0.6662 | 66.62% |
| CYP2D6 inhibition | - | 0.5473 | 54.73% |
| CYP1A2 inhibition | + | 0.5852 | 58.52% |
| CYP2C8 inhibition | + | 0.6287 | 62.87% |
| CYP inhibitory promiscuity | + | 0.7698 | 76.98% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6123 | 61.23% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9355 | 93.55% |
| Skin irritation | - | 0.7474 | 74.74% |
| Skin corrosion | - | 0.9102 | 91.02% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6856 | 68.56% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.7929 | 79.29% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7178 | 71.78% |
| Acute Oral Toxicity (c) | III | 0.5450 | 54.50% |
| Estrogen receptor binding | + | 0.8649 | 86.49% |
| Androgen receptor binding | + | 0.7869 | 78.69% |
| Thyroid receptor binding | + | 0.6668 | 66.68% |
| Glucocorticoid receptor binding | + | 0.7978 | 79.78% |
| Aromatase binding | + | 0.7638 | 76.38% |
| PPAR gamma | + | 0.8418 | 84.18% |
| Honey bee toxicity | - | 0.8157 | 81.57% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.7099 | 70.99% |
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 | 96.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.88% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.86% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.77% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.13% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.40% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.93% | 85.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.79% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.72% | 94.00% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 81.97% | 93.53% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.78% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.37% | 90.08% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.17% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.01% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.58% | 94.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.57% | 96.67% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.30% | 96.39% |
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 | 5479793 |
| LOTUS | LTS0090048 |
| wikiData | Q82908613 |