19-Benzyl-6,15-dihydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,16-diene-3,21-dione
| Internal ID | 39cf8d07-a7a9-41e9-9ff5-ebfa91515c9f |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 19-benzyl-6,15-dihydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,16-diene-3,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H39NO5/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/h4-6,8,11-12,14,18,22-24,26-27,31,33H,7,9-10,13,15-17H2,1-3H3,(H,30,34) |
| InChI Key | LXQIGOPEYPYPQE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H39NO5 |
| Molecular Weight | 481.60 g/mol |
| Exact Mass | 481.28282334 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 19-Benzyl-6,15-dihydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,16-diene-3,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8c33cf80-824e-11ee-834f-0da1d9f3bf7d.jpg "2D Structure of 19-Benzyl-6,15-dihydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,16-diene-3,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | - | 0.7443 | 74.43% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5017 | 50.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8526 | 85.26% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6822 | 68.22% |
| BSEP inhibitior | + | 0.9628 | 96.28% |
| P-glycoprotein inhibitior | - | 0.4432 | 44.32% |
| P-glycoprotein substrate | + | 0.5437 | 54.37% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8151 | 81.51% |
| CYP3A4 inhibition | - | 0.6451 | 64.51% |
| CYP2C9 inhibition | - | 0.8685 | 86.85% |
| CYP2C19 inhibition | - | 0.8246 | 82.46% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.8592 | 85.92% |
| CYP2C8 inhibition | + | 0.5800 | 58.00% |
| CYP inhibitory promiscuity | - | 0.6439 | 64.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4874 | 48.74% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9802 | 98.02% |
| Skin irritation | - | 0.6875 | 68.75% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7528 | 75.28% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5358 | 53.58% |
| skin sensitisation | - | 0.8369 | 83.69% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7973 | 79.73% |
| Acute Oral Toxicity (c) | III | 0.4392 | 43.92% |
| Estrogen receptor binding | + | 0.6689 | 66.89% |
| Androgen receptor binding | + | 0.6448 | 64.48% |
| Thyroid receptor binding | - | 0.5190 | 51.90% |
| Glucocorticoid receptor binding | + | 0.8254 | 82.54% |
| Aromatase binding | + | 0.6347 | 63.47% |
| PPAR gamma | + | 0.6794 | 67.94% |
| Honey bee toxicity | - | 0.8205 | 82.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9717 | 97.17% |
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 | 99.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.31% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.90% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.47% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.96% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.24% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.71% | 96.25% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.03% | 90.24% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 83.42% | 95.48% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.41% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.39% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.27% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.70% | 90.00% |
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 | 163048515 |
| LOTUS | LTS0041538 |
| wikiData | Q104171431 |