(3R,8S,12R,14R)-5-hydroxy-8-methyl-13,16-dioxa-4-azatetracyclo[15.2.2.13,6.012,14]docosa-1(20),5,17(21),18-tetraene-7,22-dione
| Internal ID | 60a287a9-40c9-4c21-a108-6c383eced7bb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | (3R,8S,12R,14R)-5-hydroxy-8-methyl-13,16-dioxa-4-azatetracyclo[15.2.2.13,6.012,14]docosa-1(20),5,17(21),18-tetraene-7,22-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23NO5/c1-11-3-2-4-15-16(26-15)10-25-13-7-5-12(6-8-13)9-14-19(23)17(18(11)22)20(24)21-14/h5-8,11,14-16,21,24H,2-4,9-10H2,1H3/t11-,14+,15+,16+/m0/s1 |
| InChI Key | OTTDBHUAKQCTGE-AEAUEXCSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H23NO5 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 88.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R,8S,12R,14R)-5-hydroxy-8-methyl-13,16-dioxa-4-azatetracyclo[15.2.2.13,6.012,14]docosa-1(20),5,17(21),18-tetraene-7,22-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8de3dd00-86a2-11ee-a9b2-21db62be7ae2.jpg "2D Structure of (3R,8S,12R,14R)-5-hydroxy-8-methyl-13,16-dioxa-4-azatetracyclo[15.2.2.13,6.012,14]docosa-1(20),5,17(21),18-tetraene-7,22-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.6056 | 60.56% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7687 | 76.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7037 | 70.37% |
| BSEP inhibitior | + | 0.8640 | 86.40% |
| P-glycoprotein inhibitior | - | 0.4565 | 45.65% |
| P-glycoprotein substrate | - | 0.5370 | 53.70% |
| CYP3A4 substrate | + | 0.5540 | 55.40% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | - | 0.9257 | 92.57% |
| CYP2C9 inhibition | - | 0.8077 | 80.77% |
| CYP2C19 inhibition | - | 0.7595 | 75.95% |
| CYP2D6 inhibition | - | 0.9035 | 90.35% |
| CYP1A2 inhibition | - | 0.7030 | 70.30% |
| CYP2C8 inhibition | - | 0.6780 | 67.80% |
| CYP inhibitory promiscuity | - | 0.9269 | 92.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4754 | 47.54% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9857 | 98.57% |
| Skin irritation | - | 0.7452 | 74.52% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7190 | 71.90% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8245 | 82.45% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7506 | 75.06% |
| Acute Oral Toxicity (c) | III | 0.5847 | 58.47% |
| Estrogen receptor binding | + | 0.6973 | 69.73% |
| Androgen receptor binding | + | 0.7142 | 71.42% |
| Thyroid receptor binding | - | 0.6424 | 64.24% |
| Glucocorticoid receptor binding | + | 0.6071 | 60.71% |
| Aromatase binding | + | 0.6953 | 69.53% |
| PPAR gamma | + | 0.5253 | 52.53% |
| Honey bee toxicity | - | 0.8762 | 87.62% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9131 | 91.31% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.65% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.62% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.09% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.77% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.47% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.57% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.52% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.32% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.60% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.12% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.63% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.16% | 96.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.86% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 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 | 637322 |
| LOTUS | LTS0166054 |
| wikiData | Q105199818 |