16,19-Dihydroxy-10-(hydroxymethyl)-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-pentaene-12-carbonitrile
| Internal ID | 87854726-33b5-4a04-a29f-d24c6a3f8781 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzazocines |
| IUPAC Name | 16,19-dihydroxy-10-(hydroxymethyl)-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-pentaene-12-carbonitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H27N3O8/c1-9-20(31)11-6-12-18-16-17(21(32)10(2)26(37-5)24(16)35)22(33)19(28(18)3)13(7-27)29(12)14(8-30)15(11)23(34)25(9)36-4/h12-14,18-19,30,32,35H,6,8H2,1-5H3 |
| InChI Key | ZESCKBPJMPLWEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H27N3O8 |
| Molecular Weight | 509.50 g/mol |
| Exact Mass | 509.17981483 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 16,19-Dihydroxy-10-(hydroxymethyl)-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-pentaene-12-carbonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/393de110-8099-11ee-a9f4-1fc16d73649d.jpg "2D Structure of 16,19-Dihydroxy-10-(hydroxymethyl)-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-pentaene-12-carbonitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9225 | 92.25% |
| Caco-2 | - | 0.7419 | 74.19% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6125 | 61.25% |
| OATP2B1 inhibitior | - | 0.7098 | 70.98% |
| OATP1B1 inhibitior | + | 0.8401 | 84.01% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4884 | 48.84% |
| P-glycoprotein inhibitior | - | 0.4780 | 47.80% |
| P-glycoprotein substrate | + | 0.6473 | 64.73% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7651 | 76.51% |
| CYP3A4 inhibition | - | 0.6151 | 61.51% |
| CYP2C9 inhibition | - | 0.6634 | 66.34% |
| CYP2C19 inhibition | - | 0.8074 | 80.74% |
| CYP2D6 inhibition | - | 0.8268 | 82.68% |
| CYP1A2 inhibition | - | 0.6980 | 69.80% |
| CYP2C8 inhibition | - | 0.6151 | 61.51% |
| CYP inhibitory promiscuity | - | 0.6515 | 65.15% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5788 | 57.88% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7815 | 78.15% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5906 | 59.06% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7941 | 79.41% |
| Acute Oral Toxicity (c) | III | 0.6475 | 64.75% |
| Estrogen receptor binding | + | 0.6899 | 68.99% |
| Androgen receptor binding | + | 0.6609 | 66.09% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7262 | 72.62% |
| Aromatase binding | + | 0.5589 | 55.89% |
| PPAR gamma | + | 0.5747 | 57.47% |
| Honey bee toxicity | - | 0.7692 | 76.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7500 | 75.00% |
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 | 98.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.20% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.89% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.48% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.06% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.12% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.42% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.12% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.78% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.21% | 93.56% |
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 | 162989828 |
| LOTUS | LTS0177759 |
| wikiData | Q105373634 |