(12-Cyano-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl)methyl 2-methylbut-2-enoate
| Internal ID | 2506318e-4992-4c00-b721-19e5f7d78dc4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzazocines |
| IUPAC Name | (12-cyano-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl)methyl 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H33N3O9/c1-8-12(2)31(40)43-11-18-19-15(24(35)13(3)29(41-6)27(19)38)9-16-22-20-21(25(36)14(4)30(42-7)28(20)39)26(37)23(33(22)5)17(10-32)34(16)18/h8,16-18,22-23,36,39H,9,11H2,1-7H3 |
| InChI Key | TXQHLRYOWKLEFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H33N3O9 |
| Molecular Weight | 591.60 g/mol |
| Exact Mass | 591.22167964 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (12-Cyano-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl)methyl 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/adbfe320-87e3-11ee-a826-f1f113045bac.jpg "2D Structure of (12-Cyano-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl)methyl 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8486 | 84.86% |
| Caco-2 | - | 0.7758 | 77.58% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6602 | 66.02% |
| OATP2B1 inhibitior | - | 0.5665 | 56.65% |
| OATP1B1 inhibitior | + | 0.8162 | 81.62% |
| OATP1B3 inhibitior | + | 0.9181 | 91.81% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6545 | 65.45% |
| P-glycoprotein inhibitior | + | 0.6984 | 69.84% |
| P-glycoprotein substrate | + | 0.6966 | 69.66% |
| CYP3A4 substrate | + | 0.6917 | 69.17% |
| CYP2C9 substrate | - | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.7982 | 79.82% |
| CYP3A4 inhibition | - | 0.7977 | 79.77% |
| CYP2C9 inhibition | - | 0.6743 | 67.43% |
| CYP2C19 inhibition | - | 0.7859 | 78.59% |
| CYP2D6 inhibition | - | 0.7927 | 79.27% |
| CYP1A2 inhibition | - | 0.7285 | 72.85% |
| CYP2C8 inhibition | + | 0.5425 | 54.25% |
| CYP inhibitory promiscuity | - | 0.6014 | 60.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5352 | 53.52% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9181 | 91.81% |
| Skin irritation | - | 0.7908 | 79.08% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6715 | 67.15% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.8666 | 86.66% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8668 | 86.68% |
| Acute Oral Toxicity (c) | III | 0.6489 | 64.89% |
| Estrogen receptor binding | + | 0.7214 | 72.14% |
| Androgen receptor binding | + | 0.7041 | 70.41% |
| Thyroid receptor binding | + | 0.5524 | 55.24% |
| Glucocorticoid receptor binding | + | 0.8045 | 80.45% |
| Aromatase binding | + | 0.6789 | 67.89% |
| PPAR gamma | + | 0.6189 | 61.89% |
| Honey bee toxicity | - | 0.7330 | 73.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9037 | 90.37% |
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 | 97.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.69% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.48% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.41% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.51% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.47% | 96.43% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.42% | 95.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.05% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.22% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.90% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.46% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.74% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.11% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.27% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.24% | 82.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.17% | 94.00% |
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 | 73837726 |
| LOTUS | LTS0202750 |
| wikiData | Q105266917 |