Isobatzelline E
| Internal ID | 36717708-ec7e-476e-b96b-bbfd973c3104 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 10-amino-9-chloro-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/C11H8ClN3O/c1-15-4-5-2-3-14-9-6(5)10(15)11(16)8(13)7(9)12/h2-4H,13H2,1H3 |
| InChI Key | PQYDUSMCHWLZPN-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H8ClN3O |
| Molecular Weight | 233.65 g/mol |
| Exact Mass | 233.0355896 g/mol |
| Topological Polar Surface Area (TPSA) | 60.90 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 437980-21-7 |
| 10-amino-9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7,9-pentaen-11-one |
| 10-amino-9-chloro-2-methyl-2,7-diazatricyclo(6.3.1.04,12)dodeca-1(12),3,5,7,9-pentaen-11-one |
| RefChem:149039 |
| 7-amino-6-chloro-1-methylpyrrolo[4,3,2-de]quinolin-8(1H)-one |
| Pyrrolo(4,3,2-de)quinolin-8(1H)-one, 7-amino-6-chloro-1-methyl- |
| Pyrrolo[4,3,2-de]quinolin-8(1H)-one, 7-amino-6-chloro-1-methyl- |
| delta-3,4-Isobatzelline C |
| DTXSID90963115 |
| NSC700005 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.7059 | 70.59% |
| Blood Brain Barrier | + | 0.7287 | 72.87% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6367 | 63.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9670 | 96.70% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6576 | 65.76% |
| P-glycoprotein inhibitior | - | 0.9642 | 96.42% |
| P-glycoprotein substrate | - | 0.7919 | 79.19% |
| CYP3A4 substrate | - | 0.5298 | 52.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8401 | 84.01% |
| CYP3A4 inhibition | + | 0.7473 | 74.73% |
| CYP2C9 inhibition | - | 0.8417 | 84.17% |
| CYP2C19 inhibition | - | 0.5998 | 59.98% |
| CYP2D6 inhibition | - | 0.5974 | 59.74% |
| CYP1A2 inhibition | + | 0.9082 | 90.82% |
| CYP2C8 inhibition | - | 0.8757 | 87.57% |
| CYP inhibitory promiscuity | + | 0.8835 | 88.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7775 | 77.75% |
| Carcinogenicity (trinary) | Danger | 0.3847 | 38.47% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.7788 | 77.88% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6701 | 67.01% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8687 | 86.87% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6659 | 66.59% |
| Acute Oral Toxicity (c) | III | 0.7507 | 75.07% |
| Estrogen receptor binding | - | 0.5620 | 56.20% |
| Androgen receptor binding | - | 0.5453 | 54.53% |
| Thyroid receptor binding | + | 0.5863 | 58.63% |
| Glucocorticoid receptor binding | + | 0.9258 | 92.58% |
| Aromatase binding | + | 0.7175 | 71.75% |
| PPAR gamma | - | 0.6299 | 62.99% |
| Honey bee toxicity | - | 0.8628 | 86.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7787 | 77.87% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.26% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 92.77% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 92.42% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.22% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.78% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.95% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.81% | 98.95% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.31% | 95.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.23% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.65% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.19% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.00% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.88% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.83% | 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 | 457847 |
| LOTUS | LTS0021255 |
| wikiData | Q82944924 |