(12-Cyano-14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl)methyl 2-methylbut-2-enoate
| Internal ID | 2a75bf6e-553d-4640-b70a-5fdc0dde9d5c |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | (12-cyano-14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-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/h8,16-18,22-23,26,37H,9,11H2,1-7H3 |
| InChI Key | GBUWZFVJCKIAMH-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) | 164.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.63 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (12-Cyano-14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl)methyl 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/be7ef7c0-8519-11ee-9087-d7e55a686ae5.jpg "2D Structure of (12-Cyano-14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl)methyl 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8693 | 86.93% |
| Caco-2 | - | 0.7571 | 75.71% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7276 | 72.76% |
| OATP2B1 inhibitior | - | 0.7039 | 70.39% |
| OATP1B1 inhibitior | + | 0.8612 | 86.12% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8345 | 83.45% |
| P-glycoprotein inhibitior | + | 0.7473 | 74.73% |
| P-glycoprotein substrate | + | 0.6773 | 67.73% |
| CYP3A4 substrate | + | 0.6672 | 66.72% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.7871 | 78.71% |
| CYP3A4 inhibition | - | 0.8439 | 84.39% |
| CYP2C9 inhibition | - | 0.7757 | 77.57% |
| CYP2C19 inhibition | - | 0.8313 | 83.13% |
| CYP2D6 inhibition | - | 0.8329 | 83.29% |
| CYP1A2 inhibition | - | 0.7743 | 77.43% |
| CYP2C8 inhibition | - | 0.6302 | 63.02% |
| CYP inhibitory promiscuity | - | 0.7494 | 74.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4917 | 49.17% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9235 | 92.35% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5564 | 55.64% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8673 | 86.73% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6211 | 62.11% |
| Acute Oral Toxicity (c) | III | 0.6225 | 62.25% |
| Estrogen receptor binding | + | 0.7373 | 73.73% |
| Androgen receptor binding | + | 0.7120 | 71.20% |
| Thyroid receptor binding | + | 0.5767 | 57.67% |
| Glucocorticoid receptor binding | + | 0.8044 | 80.44% |
| Aromatase binding | + | 0.6818 | 68.18% |
| PPAR gamma | + | 0.6233 | 62.33% |
| Honey bee toxicity | - | 0.6881 | 68.81% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6657 | 66.57% |
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 | 98.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.41% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.69% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.45% | 95.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.20% | 98.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.16% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.55% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.70% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.50% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.11% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.73% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.39% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.75% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.14% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72977338 |
| LOTUS | LTS0023203 |
| wikiData | Q105006096 |