10-Amino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7,9-pentaen-11-one
| Internal ID | e5f7eeec-a4a8-4082-ab9f-7c97a8bf499e |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 10-amino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7,9-pentaen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H9N3O/c1-14-5-6-2-3-13-8-4-7(12)11(15)10(14)9(6)8/h2-5H,12H2,1H3 |
| InChI Key | MDDZOALUQCOAFR-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C11H9N3O |
| Molecular Weight | 199.21 g/mol |
| Exact Mass | 199.074561919 g/mol |
| Topological Polar Surface Area (TPSA) | 60.90 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| SCHEMBL9266172 |
| CHEMBL2153157 |
![2D Structure of 10-Amino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7,9-pentaen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/makaluvamine-b.jpg "2D Structure of 10-Amino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7,9-pentaen-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.8003 | 80.03% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Nucleus | 0.4611 | 46.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9712 | 97.12% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7837 | 78.37% |
| P-glycoprotein inhibitior | - | 0.9578 | 95.78% |
| P-glycoprotein substrate | - | 0.7211 | 72.11% |
| CYP3A4 substrate | - | 0.6109 | 61.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8184 | 81.84% |
| CYP3A4 inhibition | + | 0.7474 | 74.74% |
| CYP2C9 inhibition | - | 0.7812 | 78.12% |
| CYP2C19 inhibition | - | 0.5060 | 50.60% |
| CYP2D6 inhibition | + | 0.5777 | 57.77% |
| CYP1A2 inhibition | + | 0.9079 | 90.79% |
| CYP2C8 inhibition | - | 0.9147 | 91.47% |
| CYP inhibitory promiscuity | + | 0.8787 | 87.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.3786 | 37.86% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8327 | 83.27% |
| Skin irritation | - | 0.7548 | 75.48% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6657 | 66.57% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7710 | 77.10% |
| skin sensitisation | - | 0.8761 | 87.61% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5708 | 57.08% |
| Acute Oral Toxicity (c) | III | 0.7251 | 72.51% |
| Estrogen receptor binding | - | 0.5125 | 51.25% |
| Androgen receptor binding | - | 0.5473 | 54.73% |
| Thyroid receptor binding | + | 0.6300 | 63.00% |
| Glucocorticoid receptor binding | + | 0.8073 | 80.73% |
| Aromatase binding | + | 0.6780 | 67.80% |
| PPAR gamma | - | 0.8078 | 80.78% |
| Honey bee toxicity | - | 0.9162 | 91.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4862 | 48.62% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.41% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.28% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.26% | 94.42% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.74% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.42% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.59% | 93.10% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.07% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.98% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.83% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.17% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.58% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.44% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.93% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.65% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10012994 |
| LOTUS | LTS0010959 |
| wikiData | Q103795967 |