19-Benzyl-15-hydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,16-triene-3,6,21-trione
| Internal ID | f452ad70-2d45-4b4e-a31d-a1b72c679471 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | 19-benzyl-15-hydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,16-triene-3,6,21-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18,23-24,26-27,33H,7,9-10,13,17H2,1-3H3,(H,30,34) |
| InChI Key | ARZLNCVUULQBQG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H35NO5 |
| Molecular Weight | 477.60 g/mol |
| Exact Mass | 477.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 19-Benzyl-15-hydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,16-triene-3,6,21-trione](https://plantaedb.com/storage/docs/compounds/2023/11/169d62f0-8771-11ee-8f3a-9b5d55313745.jpg "2D Structure of 19-Benzyl-15-hydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,16-triene-3,6,21-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | - | 0.7565 | 75.65% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.5173 | 51.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.9234 | 92.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6072 | 60.72% |
| BSEP inhibitior | + | 0.9370 | 93.70% |
| P-glycoprotein inhibitior | - | 0.5771 | 57.71% |
| P-glycoprotein substrate | + | 0.5824 | 58.24% |
| CYP3A4 substrate | + | 0.6527 | 65.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.6592 | 65.92% |
| CYP2C9 inhibition | - | 0.8927 | 89.27% |
| CYP2C19 inhibition | - | 0.8562 | 85.62% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.8480 | 84.80% |
| CYP2C8 inhibition | + | 0.5849 | 58.49% |
| CYP inhibitory promiscuity | - | 0.7517 | 75.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4757 | 47.57% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9758 | 97.58% |
| Skin irritation | - | 0.6963 | 69.63% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6687 | 66.87% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5392 | 53.92% |
| skin sensitisation | - | 0.8220 | 82.20% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8057 | 80.57% |
| Acute Oral Toxicity (c) | III | 0.4856 | 48.56% |
| Estrogen receptor binding | + | 0.5680 | 56.80% |
| Androgen receptor binding | + | 0.6465 | 64.65% |
| Thyroid receptor binding | - | 0.4892 | 48.92% |
| Glucocorticoid receptor binding | + | 0.7831 | 78.31% |
| Aromatase binding | - | 0.4875 | 48.75% |
| PPAR gamma | + | 0.7009 | 70.09% |
| Honey bee toxicity | - | 0.8364 | 83.64% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9616 | 96.16% |
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 | 99.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.59% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.68% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.48% | 97.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.83% | 95.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.61% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.38% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.14% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.95% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.14% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.81% | 94.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 82.78% | 95.48% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.60% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.30% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.12% | 90.71% |
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 | 162816559 |
| LOTUS | LTS0145414 |
| wikiData | Q103816384 |