(12-Cyano-14,16,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-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 | e28a8e68-928f-46d0-9f69-36728049aa0d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzazocines |
| IUPAC Name | (12-cyano-14,16,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-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) | CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4C(C5=C(C3N4C)C(=C(C(=C5O)C)OC)O)O)C#N)C(=O)C(=C(C2=O)OC)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4C(C5=C(C3N4C)C(=C(C(=C5O)C)OC)O)O)C#N)C(=O)C(=C(C2=O)OC)C |
| InChI | InChI=1S/C31H35N3O9/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/h8,16-18,22-23,26,36-37,39H,9,11H2,1-7H3 |
| InChI Key | CYRXLYVOHCLIMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H35N3O9 |
| Molecular Weight | 593.60 g/mol |
| Exact Mass | 593.23732970 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (12-Cyano-14,16,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-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/2023/11/3f27b280-866d-11ee-b4ed-afeacf81dc41.jpg "2D Structure of (12-Cyano-14,16,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-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 | + | 0.7760 | 77.60% |
| Caco-2 | - | 0.7933 | 79.33% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5519 | 55.19% |
| OATP2B1 inhibitior | - | 0.5682 | 56.82% |
| OATP1B1 inhibitior | + | 0.8102 | 81.02% |
| OATP1B3 inhibitior | + | 0.9176 | 91.76% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8114 | 81.14% |
| P-glycoprotein inhibitior | + | 0.6756 | 67.56% |
| P-glycoprotein substrate | + | 0.7264 | 72.64% |
| CYP3A4 substrate | + | 0.6915 | 69.15% |
| CYP2C9 substrate | - | 0.8015 | 80.15% |
| CYP2D6 substrate | - | 0.7603 | 76.03% |
| CYP3A4 inhibition | - | 0.8556 | 85.56% |
| CYP2C9 inhibition | - | 0.6956 | 69.56% |
| CYP2C19 inhibition | - | 0.7881 | 78.81% |
| CYP2D6 inhibition | - | 0.8124 | 81.24% |
| CYP1A2 inhibition | - | 0.7256 | 72.56% |
| CYP2C8 inhibition | + | 0.5409 | 54.09% |
| CYP inhibitory promiscuity | - | 0.5668 | 56.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5492 | 54.92% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9179 | 91.79% |
| Skin irritation | - | 0.7856 | 78.56% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5891 | 58.91% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8622 | 86.22% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8809 | 88.09% |
| Acute Oral Toxicity (c) | III | 0.6479 | 64.79% |
| Estrogen receptor binding | + | 0.7458 | 74.58% |
| Androgen receptor binding | + | 0.7121 | 71.21% |
| Thyroid receptor binding | + | 0.5666 | 56.66% |
| Glucocorticoid receptor binding | + | 0.7878 | 78.78% |
| Aromatase binding | + | 0.6758 | 67.58% |
| PPAR gamma | + | 0.5997 | 59.97% |
| Honey bee toxicity | - | 0.6682 | 66.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8829 | 88.29% |
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 | 98.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.17% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.76% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.59% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.43% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.74% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.68% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.25% | 98.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.65% | 82.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.42% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.24% | 93.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.89% | 95.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.65% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.89% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.44% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.06% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.04% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72783630 |
| LOTUS | LTS0229586 |
| wikiData | Q104972521 |