7,9,9-Trimethoxy-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 | 1b2e2264-4c1c-44ea-895d-c79ce6cf7a62 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 7,9,9-trimethoxy-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) | CC1=CC2=C3C(=C1)N4C(=C3C(=O)C=C2)C5=C(C4(OC)OC)C(=CC=C5)OC |
| SMILES (Isomeric) | CC1=CC2=C3C(=C1)N4C(=C3C(=O)C=C2)C5=C(C4(OC)OC)C(=CC=C5)OC |
| InChI | InChI=1S/C22H19NO4/c1-12-10-13-8-9-16(24)19-18(13)15(11-12)23-21(19)14-6-5-7-17(25-2)20(14)22(23,26-3)27-4/h5-11H,1-4H3 |
| InChI Key | OMSDVVDZQAJLKL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H19NO4 |
| Molecular Weight | 361.40 g/mol |
| Exact Mass | 361.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| SCHEMBL17866790 |
![2D Structure of 7,9,9-Trimethoxy-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/ac0e6380-874f-11ee-bd91-a5ec935b9ea4.jpg "2D Structure of 7,9,9-Trimethoxy-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 | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.8136 | 81.36% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4799 | 47.99% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9446 | 94.46% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9348 | 93.48% |
| BSEP inhibitior | + | 0.8855 | 88.55% |
| P-glycoprotein inhibitior | + | 0.7270 | 72.70% |
| P-glycoprotein substrate | - | 0.5972 | 59.72% |
| CYP3A4 substrate | + | 0.6380 | 63.80% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.6062 | 60.62% |
| CYP2C9 inhibition | - | 0.8293 | 82.93% |
| CYP2C19 inhibition | + | 0.5643 | 56.43% |
| CYP2D6 inhibition | - | 0.9002 | 90.02% |
| CYP1A2 inhibition | + | 0.6632 | 66.32% |
| CYP2C8 inhibition | + | 0.4614 | 46.14% |
| CYP inhibitory promiscuity | + | 0.7211 | 72.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4131 | 41.31% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.8504 | 85.04% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4740 | 47.40% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6246 | 62.46% |
| skin sensitisation | - | 0.9076 | 90.76% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7068 | 70.68% |
| Acute Oral Toxicity (c) | II | 0.6779 | 67.79% |
| Estrogen receptor binding | + | 0.9020 | 90.20% |
| Androgen receptor binding | + | 0.6763 | 67.63% |
| Thyroid receptor binding | + | 0.6885 | 68.85% |
| Glucocorticoid receptor binding | + | 0.8254 | 82.54% |
| Aromatase binding | + | 0.6828 | 68.28% |
| PPAR gamma | + | 0.7201 | 72.01% |
| Honey bee toxicity | - | 0.8043 | 80.43% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.14% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.86% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.54% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 90.65% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.42% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.35% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.06% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.98% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.04% | 97.21% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.92% | 80.78% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.59% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.12% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.63% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.75% | 90.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.30% | 82.69% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.19% | 96.47% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 80.98% | 96.86% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.97% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.92% | 90.00% |
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 | 10428657 |
| LOTUS | LTS0058444 |
| wikiData | Q104193518 |