19-Benzyl-6-hydroxy-16-(hydroxymethyl)-10,17-dimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,15-triene-3,21-dione
| Internal ID | 4b7aaa01-d096-4f23-88bc-0b1c097e4623 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 19-benzyl-6-hydroxy-16-(hydroxymethyl)-10,17-dimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,15-triene-3,21-dione |
| SMILES (Canonical) | CC1CCCC(C=CC(=O)OC23C(C=CC1)C=C(C(C2C(NC3=O)CC4=CC=CC=C4)C)CO)O |
| SMILES (Isomeric) | CC1CCCC(C=CC(=O)OC23C(C=CC1)C=C(C(C2C(NC3=O)CC4=CC=CC=C4)C)CO)O |
| InChI | InChI=1S/C29H37NO5/c1-19-8-6-12-23-17-22(18-31)20(2)27-25(16-21-10-4-3-5-11-21)30-28(34)29(23,27)35-26(33)15-14-24(32)13-7-9-19/h3-6,10-12,14-15,17,19-20,23-25,27,31-32H,7-9,13,16,18H2,1-2H3,(H,30,34) |
| InChI Key | NRBGZVXIBNDMCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H37NO5 |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 19-Benzyl-6-hydroxy-16-(hydroxymethyl)-10,17-dimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,15-triene-3,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/91f3a840-85cb-11ee-957c-2f360f638530.jpg "2D Structure of 19-Benzyl-6-hydroxy-16-(hydroxymethyl)-10,17-dimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,15-triene-3,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | - | 0.8051 | 80.51% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7242 | 72.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8138 | 81.38% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7102 | 71.02% |
| BSEP inhibitior | + | 0.9507 | 95.07% |
| P-glycoprotein inhibitior | - | 0.4759 | 47.59% |
| P-glycoprotein substrate | + | 0.6136 | 61.36% |
| CYP3A4 substrate | + | 0.6796 | 67.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.5603 | 56.03% |
| CYP2C9 inhibition | - | 0.8755 | 87.55% |
| CYP2C19 inhibition | - | 0.8210 | 82.10% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.8834 | 88.34% |
| CYP2C8 inhibition | + | 0.5773 | 57.73% |
| CYP inhibitory promiscuity | - | 0.6259 | 62.59% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.4752 | 47.52% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9804 | 98.04% |
| Skin irritation | - | 0.7098 | 70.98% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6466 | 64.66% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5477 | 54.77% |
| skin sensitisation | - | 0.8450 | 84.50% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5144 | 51.44% |
| Acute Oral Toxicity (c) | III | 0.6396 | 63.96% |
| Estrogen receptor binding | + | 0.7103 | 71.03% |
| Androgen receptor binding | + | 0.6713 | 67.13% |
| Thyroid receptor binding | - | 0.5272 | 52.72% |
| Glucocorticoid receptor binding | + | 0.7824 | 78.24% |
| Aromatase binding | + | 0.6052 | 60.52% |
| PPAR gamma | + | 0.7136 | 71.36% |
| Honey bee toxicity | - | 0.8003 | 80.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
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 | 99.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.14% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.23% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.40% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.58% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.66% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.61% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.56% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.52% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.57% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.37% | 94.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.92% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.57% | 83.82% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.37% | 95.48% |
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 | 85414810 |
| LOTUS | LTS0093257 |
| wikiData | Q104179925 |