17-Benzyl-13-hydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,7,19-trione
| Internal ID | 58aa5d65-b031-4983-96e3-d560e0cd2f26 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 17-benzyl-13-hydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,7,19-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H33NO5/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)34-23(30)14-13-17(2)25(16)31/h5-8,10-13,16,18,21-22,24,26,32H,4,9,14-15H2,1-3H3,(H,29,33) |
| InChI Key | XIWMGCLILBQGSO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H33NO5 |
| Molecular Weight | 463.60 g/mol |
| Exact Mass | 463.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 17-Benzyl-13-hydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,7,19-trione](https://plantaedb.com/storage/docs/compounds/2023/11/34a8fbf0-8005-11ee-b6ce-d9d969cb770a.jpg "2D Structure of 17-Benzyl-13-hydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,7,19-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.6805 | 68.05% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.7489 | 74.89% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9163 | 91.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8989 | 89.89% |
| P-glycoprotein inhibitior | - | 0.6240 | 62.40% |
| P-glycoprotein substrate | + | 0.5914 | 59.14% |
| CYP3A4 substrate | + | 0.6776 | 67.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.8449 | 84.49% |
| CYP2C9 inhibition | - | 0.8420 | 84.20% |
| CYP2C19 inhibition | - | 0.8636 | 86.36% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.8933 | 89.33% |
| CYP2C8 inhibition | + | 0.6020 | 60.20% |
| CYP inhibitory promiscuity | - | 0.7113 | 71.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Danger | 0.4560 | 45.60% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9696 | 96.96% |
| Skin irritation | - | 0.7252 | 72.52% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6634 | 66.34% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5418 | 54.18% |
| skin sensitisation | - | 0.7951 | 79.51% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4571 | 45.71% |
| Acute Oral Toxicity (c) | III | 0.3652 | 36.52% |
| Estrogen receptor binding | + | 0.5762 | 57.62% |
| Androgen receptor binding | + | 0.6782 | 67.82% |
| Thyroid receptor binding | + | 0.5529 | 55.29% |
| Glucocorticoid receptor binding | + | 0.8370 | 83.70% |
| Aromatase binding | - | 0.4849 | 48.49% |
| PPAR gamma | + | 0.6765 | 67.65% |
| Honey bee toxicity | - | 0.7841 | 78.41% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9399 | 93.99% |
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 | 99.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.31% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.57% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.53% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.45% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.99% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.08% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.86% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.59% | 90.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 85.21% | 95.48% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.96% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.38% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.16% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.35% | 85.14% |
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 | 162976593 |
| LOTUS | LTS0111498 |
| wikiData | Q104201026 |