7,9-Dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one
| Internal ID | 548308bf-0796-4c45-a8d4-bfef464848e8 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H17NO3/c1-11-9-12-7-8-15(23)19-17(12)14(10-11)22-20(19)13-5-4-6-16(24-2)18(13)21(22)25-3/h4-10,21H,1-3H3 |
| InChI Key | RIHDHRTVCCUKQG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H17NO3 |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 331.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7,9-Dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one](https://plantaedb.com/storage/docs/compounds/2023/11/ee21e8d0-86c3-11ee-8d0a-d94cdec0b61d.jpg "2D Structure of 7,9-Dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8748 | 87.48% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7268 | 72.68% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.9404 | 94.04% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9348 | 93.48% |
| BSEP inhibitior | + | 0.8571 | 85.71% |
| P-glycoprotein inhibitior | + | 0.7839 | 78.39% |
| P-glycoprotein substrate | - | 0.5898 | 58.98% |
| CYP3A4 substrate | + | 0.6446 | 64.46% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.6119 | 61.19% |
| CYP2C9 inhibition | - | 0.8663 | 86.63% |
| CYP2C19 inhibition | + | 0.6655 | 66.55% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | + | 0.9343 | 93.43% |
| CYP2C8 inhibition | + | 0.4660 | 46.60% |
| CYP inhibitory promiscuity | + | 0.7669 | 76.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Warning | 0.3802 | 38.02% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.6209 | 62.09% |
| Skin irritation | - | 0.8667 | 86.67% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7384 | 73.84% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5714 | 57.14% |
| skin sensitisation | - | 0.9269 | 92.69% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4691 | 46.91% |
| Acute Oral Toxicity (c) | III | 0.4603 | 46.03% |
| Estrogen receptor binding | + | 0.8777 | 87.77% |
| Androgen receptor binding | + | 0.7246 | 72.46% |
| Thyroid receptor binding | + | 0.6427 | 64.27% |
| Glucocorticoid receptor binding | + | 0.7736 | 77.36% |
| Aromatase binding | - | 0.4923 | 49.23% |
| PPAR gamma | + | 0.6022 | 60.22% |
| Honey bee toxicity | - | 0.7903 | 79.03% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8200 | 82.00% |
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 | 96.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.25% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.38% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.34% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.84% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 90.61% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.52% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.27% | 93.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.11% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.91% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.25% | 93.31% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 85.97% | 92.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.76% | 96.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.12% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.27% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.90% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.52% | 97.21% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.28% | 82.69% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.85% | 96.47% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.77% | 96.25% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 80.11% | 96.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9945430 |
| LOTUS | LTS0210498 |
| wikiData | Q104196627 |