3-Hydroxy-5-(1-hydroxyethyl)-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one
| Internal ID | 3c4f2db1-3a1a-4236-9758-a20227809299 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | 3-hydroxy-5-(1-hydroxyethyl)-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21NO5/c1-10(21)19(3)16-18(2,17(23)25-19)13-14(22)12(9-20-15(13)24-16)11-7-5-4-6-8-11/h4-10,16-17,21,23H,1-3H3,(H,20,22) |
| InChI Key | HKJGXZQUAMKOKS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H21NO5 |
| Molecular Weight | 343.40 g/mol |
| Exact Mass | 343.14197277 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-5-(1-hydroxyethyl)-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/37577810-862a-11ee-bae6-4f7c63d91dd9.jpg "2D Structure of 3-Hydroxy-5-(1-hydroxyethyl)-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9594 | 95.94% |
| Caco-2 | - | 0.5931 | 59.31% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6438 | 64.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4775 | 47.75% |
| P-glycoprotein inhibitior | - | 0.6905 | 69.05% |
| P-glycoprotein substrate | - | 0.6521 | 65.21% |
| CYP3A4 substrate | + | 0.5614 | 56.14% |
| CYP2C9 substrate | - | 0.8116 | 81.16% |
| CYP2D6 substrate | - | 0.8345 | 83.45% |
| CYP3A4 inhibition | - | 0.7825 | 78.25% |
| CYP2C9 inhibition | - | 0.7650 | 76.50% |
| CYP2C19 inhibition | - | 0.7485 | 74.85% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | + | 0.5126 | 51.26% |
| CYP2C8 inhibition | - | 0.7026 | 70.26% |
| CYP inhibitory promiscuity | - | 0.6752 | 67.52% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4401 | 44.01% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.8860 | 88.60% |
| Skin irritation | - | 0.8299 | 82.99% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6651 | 66.51% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7566 | 75.66% |
| Acute Oral Toxicity (c) | III | 0.4692 | 46.92% |
| Estrogen receptor binding | + | 0.8438 | 84.38% |
| Androgen receptor binding | + | 0.6965 | 69.65% |
| Thyroid receptor binding | + | 0.7789 | 77.89% |
| Glucocorticoid receptor binding | + | 0.6156 | 61.56% |
| Aromatase binding | + | 0.8279 | 82.79% |
| PPAR gamma | + | 0.6679 | 66.79% |
| Honey bee toxicity | - | 0.7844 | 78.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7942 | 79.42% |
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 | 99.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.30% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.89% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.23% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.11% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.05% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.62% | 93.03% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.50% | 83.10% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.65% | 83.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.56% | 96.47% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.09% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.44% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.71% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.68% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.67% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.38% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.58% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.45% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.09% | 94.23% |
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 | 163000506 |
| LOTUS | LTS0270779 |
| wikiData | Q105109778 |