9-Methoxycanthin-6-one N-oxide
| Internal ID | 6de99422-f173-4b1e-9143-a0db0ebea906 |
| Taxonomy | Alkaloids and derivatives > Indolonaphthyridine alkaloids |
| IUPAC Name | 13-methoxy-6-oxido-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one |
| SMILES (Canonical) | COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)[O-] |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)[O-] |
| InChI | InChI=1S/C15H10N2O3/c1-20-9-2-3-10-11-6-7-16(19)12-4-5-14(18)17(15(11)12)13(10)8-9/h2-8H,1H3 |
| InChI Key | IADUHWGVUSHTRQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H10N2O3 |
| Molecular Weight | 266.25 g/mol |
| Exact Mass | 266.06914219 g/mol |
| Topological Polar Surface Area (TPSA) | 56.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 9-Methoxycanthin-6-one N-oxide |
| 9-Methoxycanthin-6-one-N-oxide |
| 13-methoxy-6-oxido-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one |
| CHEMBL462673 |
| 1-Oxo-9-methoxy-1H-4,10b-diazafluoranthene 4-oxide |
| 13-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-6-ium-6-olate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | + | 0.9094 | 90.94% |
| Blood Brain Barrier | + | 0.7817 | 78.17% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7797 | 77.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9476 | 94.76% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5638 | 56.38% |
| P-glycoprotein inhibitior | - | 0.8769 | 87.69% |
| P-glycoprotein substrate | - | 0.7453 | 74.53% |
| CYP3A4 substrate | + | 0.5807 | 58.07% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.5566 | 55.66% |
| CYP2C9 inhibition | - | 0.8187 | 81.87% |
| CYP2C19 inhibition | - | 0.5893 | 58.93% |
| CYP2D6 inhibition | - | 0.8611 | 86.11% |
| CYP1A2 inhibition | + | 0.7105 | 71.05% |
| CYP2C8 inhibition | - | 0.8523 | 85.23% |
| CYP inhibitory promiscuity | + | 0.5572 | 55.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4100 | 41.00% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | + | 0.7611 | 76.11% |
| Skin irritation | - | 0.8118 | 81.18% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7622 | 76.22% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5606 | 56.06% |
| skin sensitisation | - | 0.8725 | 87.25% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5859 | 58.59% |
| Acute Oral Toxicity (c) | III | 0.6259 | 62.59% |
| Estrogen receptor binding | + | 0.9034 | 90.34% |
| Androgen receptor binding | + | 0.7834 | 78.34% |
| Thyroid receptor binding | + | 0.7949 | 79.49% |
| Glucocorticoid receptor binding | + | 0.9668 | 96.68% |
| Aromatase binding | + | 0.8212 | 82.12% |
| PPAR gamma | + | 0.6149 | 61.49% |
| Honey bee toxicity | - | 0.8901 | 89.01% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4534 | 45.34% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.65% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.02% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.82% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.99% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.98% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.76% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.87% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.49% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.00% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.76% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.84% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.74% | 99.15% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.94% | 97.36% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 80.63% | 93.24% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.29% | 80.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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