12-Hydroxy-9-methoxy-10,22-dimethyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.02,6.03,21.07,12.014,18.019,23]tricosa-6,9-diene-8,11-dione
| Internal ID | 85fc3489-516b-4552-8afc-9cee75efd270 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | 12-hydroxy-9-methoxy-10,22-dimethyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.02,6.03,21.07,12.014,18.019,23]tricosa-6,9-diene-8,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25N3O6/c1-8-16(28-3)15(25)12-11-7-30-20-10-6-9-13(22(10)2)14(24(11)20)17(21(12,27)18(8)26)23-4-5-29-19(9)23/h9-10,13-14,17,19-20,27H,4-7H2,1-3H3 |
| InChI Key | MXQLXPOMPYTJAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25N3O6 |
| Molecular Weight | 415.40 g/mol |
| Exact Mass | 415.17433553 g/mol |
| Topological Polar Surface Area (TPSA) | 91.80 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.17 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 12-Hydroxy-9-methoxy-10,22-dimethyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.02,6.03,21.07,12.014,18.019,23]tricosa-6,9-diene-8,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/937ec560-8701-11ee-8f63-fb3a6ba1a90c.jpg "2D Structure of 12-Hydroxy-9-methoxy-10,22-dimethyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.02,6.03,21.07,12.014,18.019,23]tricosa-6,9-diene-8,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8572 | 85.72% |
| Caco-2 | + | 0.5261 | 52.61% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6272 | 62.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8909 | 89.09% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.5859 | 58.59% |
| P-glycoprotein inhibitior | - | 0.4342 | 43.42% |
| P-glycoprotein substrate | + | 0.5100 | 51.00% |
| CYP3A4 substrate | + | 0.6900 | 69.00% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.7889 | 78.89% |
| CYP3A4 inhibition | - | 0.9346 | 93.46% |
| CYP2C9 inhibition | - | 0.8970 | 89.70% |
| CYP2C19 inhibition | - | 0.8951 | 89.51% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.8146 | 81.46% |
| CYP2C8 inhibition | - | 0.6326 | 63.26% |
| CYP inhibitory promiscuity | - | 0.9256 | 92.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Danger | 0.4380 | 43.80% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9613 | 96.13% |
| Skin irritation | - | 0.7582 | 75.82% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | + | 0.5318 | 53.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7033 | 70.33% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7106 | 71.06% |
| skin sensitisation | - | 0.8595 | 85.95% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5094 | 50.94% |
| Acute Oral Toxicity (c) | III | 0.5444 | 54.44% |
| Estrogen receptor binding | + | 0.6407 | 64.07% |
| Androgen receptor binding | + | 0.6626 | 66.26% |
| Thyroid receptor binding | - | 0.5664 | 56.64% |
| Glucocorticoid receptor binding | + | 0.6102 | 61.02% |
| Aromatase binding | - | 0.5171 | 51.71% |
| PPAR gamma | + | 0.6679 | 66.79% |
| Honey bee toxicity | - | 0.6619 | 66.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4425 | 44.25% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.97% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.41% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.30% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.36% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.78% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.36% | 94.66% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.91% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.87% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.20% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.07% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.34% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.29% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.99% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.56% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.07% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.87% | 86.33% |
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 | 74369269 |
| LOTUS | LTS0261395 |
| wikiData | Q104172157 |