(17-Benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl) acetate
| Internal ID | 7a70626e-4b29-43ee-9fa2-570168409da2 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15-16,20-24,26-27,33,36H,3,10,14H2,1-2,4-5H3,(H,31,35) |
| InChI Key | WHJRAYUHVRYTTH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H37NO7 |
| Molecular Weight | 523.60 g/mol |
| Exact Mass | 523.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 191349-10-7 |
| PD117350 |
| G91385 |
![2D Structure of (17-Benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/edcea380-8621-11ee-b6a8-87a8ead5061d.jpg "2D Structure of (17-Benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9602 | 96.02% |
| Caco-2 | - | 0.7727 | 77.27% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.7289 | 72.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8235 | 82.35% |
| OATP1B3 inhibitior | + | 0.9184 | 91.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8855 | 88.55% |
| P-glycoprotein inhibitior | - | 0.7632 | 76.32% |
| P-glycoprotein substrate | + | 0.5769 | 57.69% |
| CYP3A4 substrate | + | 0.7071 | 70.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8486 | 84.86% |
| CYP3A4 inhibition | - | 0.6757 | 67.57% |
| CYP2C9 inhibition | - | 0.7350 | 73.50% |
| CYP2C19 inhibition | - | 0.7527 | 75.27% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.8852 | 88.52% |
| CYP2C8 inhibition | + | 0.6568 | 65.68% |
| CYP inhibitory promiscuity | + | 0.6677 | 66.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.5366 | 53.66% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9469 | 94.69% |
| Skin irritation | - | 0.7444 | 74.44% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4886 | 48.86% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5403 | 54.03% |
| skin sensitisation | - | 0.8136 | 81.36% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5503 | 55.03% |
| Acute Oral Toxicity (c) | II | 0.3457 | 34.57% |
| Estrogen receptor binding | + | 0.6305 | 63.05% |
| Androgen receptor binding | + | 0.6405 | 64.05% |
| Thyroid receptor binding | + | 0.5669 | 56.69% |
| Glucocorticoid receptor binding | + | 0.7503 | 75.03% |
| Aromatase binding | + | 0.5706 | 57.06% |
| PPAR gamma | + | 0.6633 | 66.33% |
| Honey bee toxicity | - | 0.7109 | 71.09% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9686 | 96.86% |
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 | 99.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.39% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.41% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.47% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.77% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.29% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.91% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.31% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.62% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.49% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.27% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.89% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.25% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.15% | 94.73% |
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 | 155887271 |
| LOTUS | LTS0151835 |
| wikiData | Q104200224 |