Monomarginine
| Internal ID | 5f3c7617-baf4-47ef-9311-c141453e64e1 |
| Taxonomy | Benzenoids > Indenes and isoindenes > Indenoazepines |
| IUPAC Name | 16-methoxy-3,12-diazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(17),2,5,7,10,13,15-heptaene-4,9-dione |
| SMILES (Canonical) | COC1=C2C=CNC2=C3C(=C1)C4=NC(=O)C=CC=C4C3=O |
| SMILES (Isomeric) | COC1=C2C=CNC2=C3C(=C1)C4=NC(=O)C=CC=C4C3=O |
| InChI | InChI=1S/C16H10N2O3/c1-21-11-7-10-13(15-8(11)5-6-17-15)16(20)9-3-2-4-12(19)18-14(9)10/h2-7,17H,1H3 |
| InChI Key | KCASWKNEFCXCQI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H10N2O3 |
| Molecular Weight | 278.26 g/mol |
| Exact Mass | 278.06914219 g/mol |
| Topological Polar Surface Area (TPSA) | 71.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL486488 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6314 | 63.14% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8631 | 86.31% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9430 | 94.30% |
| OATP1B3 inhibitior | + | 0.9620 | 96.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4730 | 47.30% |
| P-glycoprotein inhibitior | - | 0.7590 | 75.90% |
| P-glycoprotein substrate | - | 0.6883 | 68.83% |
| CYP3A4 substrate | + | 0.5664 | 56.64% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8515 | 85.15% |
| CYP3A4 inhibition | - | 0.8147 | 81.47% |
| CYP2C9 inhibition | - | 0.8748 | 87.48% |
| CYP2C19 inhibition | - | 0.9227 | 92.27% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | + | 0.8316 | 83.16% |
| CYP2C8 inhibition | + | 0.5664 | 56.64% |
| CYP inhibitory promiscuity | - | 0.8367 | 83.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8883 | 88.83% |
| Carcinogenicity (trinary) | Non-required | 0.5197 | 51.97% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.5787 | 57.87% |
| Skin irritation | - | 0.8648 | 86.48% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6467 | 64.67% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9372 | 93.72% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6196 | 61.96% |
| Acute Oral Toxicity (c) | III | 0.6535 | 65.35% |
| Estrogen receptor binding | + | 0.9007 | 90.07% |
| Androgen receptor binding | + | 0.7399 | 73.99% |
| Thyroid receptor binding | + | 0.6005 | 60.05% |
| Glucocorticoid receptor binding | + | 0.8423 | 84.23% |
| Aromatase binding | + | 0.8339 | 83.39% |
| PPAR gamma | + | 0.6554 | 65.54% |
| Honey bee toxicity | - | 0.8931 | 89.31% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5191 | 51.91% |
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 | 97.19% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.24% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.99% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.97% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 93.27% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.69% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.88% | 94.75% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 90.86% | 92.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.96% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.70% | 96.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 87.87% | 94.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.82% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.11% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.85% | 93.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.50% | 95.56% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 85.37% | 96.10% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.37% | 98.59% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.16% | 90.20% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.94% | 96.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.06% | 96.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 80.60% | 95.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.57% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.35% | 93.31% |
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 | 135906962 |
| LOTUS | LTS0058052 |
| wikiData | Q104399786 |