(1R,4E,6R,10R,12E,14S,17S,18S,19S)-19-benzyl-6-hydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,15-triene-3,21-dione
| Internal ID | 81952659-b1be-4e0a-bd0e-17f386e8d40a |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,4E,6R,10R,12E,14S,17S,18S,19S)-19-benzyl-6-hydroxy-10,16,17-trimethyl-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)C)O |
| SMILES (Isomeric) | C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)C=C([C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)C)O |
| InChI | InChI=1S/C29H37NO4/c1-19-9-7-13-23-17-20(2)21(3)27-25(18-22-11-5-4-6-12-22)30-28(33)29(23,27)34-26(32)16-15-24(31)14-8-10-19/h4-7,11-13,15-17,19,21,23-25,27,31H,8-10,14,18H2,1-3H3,(H,30,33)/b13-7+,16-15+/t19-,21+,23-,24+,25-,27-,29+/m0/s1 |
| InChI Key | ILLALIWIXIHHKP-YKNYXAGUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H37NO4 |
| Molecular Weight | 463.60 g/mol |
| Exact Mass | 463.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,4E,6R,10R,12E,14S,17S,18S,19S)-19-benzyl-6-hydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,15-triene-3,21-dione](https://plantaedb.com/storage/docs/compounds/2023/07/f8231d80-2411-11ee-b5db-cd998dcf160f.jpg "2D Structure of (1R,4E,6R,10R,12E,14S,17S,18S,19S)-19-benzyl-6-hydroxy-10,16,17-trimethyl-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 | + | 0.9772 | 97.72% |
| Caco-2 | - | 0.7353 | 73.53% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5676 | 56.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8349 | 83.49% |
| OATP1B3 inhibitior | + | 0.9109 | 91.09% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6572 | 65.72% |
| BSEP inhibitior | + | 0.9538 | 95.38% |
| P-glycoprotein inhibitior | + | 0.5930 | 59.30% |
| P-glycoprotein substrate | + | 0.6110 | 61.10% |
| CYP3A4 substrate | + | 0.6812 | 68.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.5292 | 52.92% |
| CYP2C9 inhibition | - | 0.8289 | 82.89% |
| CYP2C19 inhibition | - | 0.7429 | 74.29% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.8609 | 86.09% |
| CYP2C8 inhibition | + | 0.5728 | 57.28% |
| CYP inhibitory promiscuity | - | 0.5299 | 52.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4614 | 46.14% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9804 | 98.04% |
| Skin irritation | - | 0.6934 | 69.34% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7515 | 75.15% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8294 | 82.94% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6274 | 62.74% |
| Acute Oral Toxicity (c) | III | 0.5455 | 54.55% |
| Estrogen receptor binding | + | 0.6850 | 68.50% |
| Androgen receptor binding | + | 0.6794 | 67.94% |
| Thyroid receptor binding | - | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | + | 0.8019 | 80.19% |
| Aromatase binding | + | 0.6148 | 61.48% |
| PPAR gamma | + | 0.7240 | 72.40% |
| Honey bee toxicity | - | 0.8013 | 80.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9756 | 97.56% |
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 | 99.19% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.71% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.29% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.18% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.58% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.93% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.11% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.09% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.83% | 99.23% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 83.55% | 95.48% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.31% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.10% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.28% | 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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| PubChem | 51340743 |
| NPASS | NPC73216 |
| LOTUS | LTS0003516 |
| wikiData | Q105115263 |