Batzelline C
| Internal ID | e3582f91-5102-419c-a863-9fe11df4a98a |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione |
| SMILES (Canonical) | CN1C=C2CCNC3=C(C(=O)C(=O)C1=C23)Cl |
| SMILES (Isomeric) | CN1C=C2CCNC3=C(C(=O)C(=O)C1=C23)Cl |
| InChI | InChI=1S/C11H9ClN2O2/c1-14-4-5-2-3-13-8-6(5)9(14)11(16)10(15)7(8)12/h4,13H,2-3H2,1H3 |
| InChI Key | PDESZTFOYLDOBQ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H9ClN2O2 |
| Molecular Weight | 236.65 g/mol |
| Exact Mass | 236.0352552 g/mol |
| Topological Polar Surface Area (TPSA) | 51.10 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 123064-91-5 |
| Pyrrolo(4,3,2-de)quinoline-7,8-dione, 6-chloro-1,3,4,5-tetrahydro-1-methyl- |
| Pyrrolo[4,3,2-de]quinoline-7,8-dione, 6-chloro-1,3,4,5-tetrahydro-1-methyl- |
| chloro(methyl)[?]dione |
| DTXSID10153854 |
| NSC700002 |
| NSC-700002 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.7339 | 73.39% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6349 | 63.49% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9353 | 93.53% |
| P-glycoprotein inhibitior | - | 0.9468 | 94.68% |
| P-glycoprotein substrate | - | 0.8664 | 86.64% |
| CYP3A4 substrate | + | 0.5137 | 51.37% |
| CYP2C9 substrate | - | 0.7923 | 79.23% |
| CYP2D6 substrate | - | 0.8141 | 81.41% |
| CYP3A4 inhibition | + | 0.5554 | 55.54% |
| CYP2C9 inhibition | - | 0.5586 | 55.86% |
| CYP2C19 inhibition | - | 0.5647 | 56.47% |
| CYP2D6 inhibition | - | 0.6467 | 64.67% |
| CYP1A2 inhibition | + | 0.6802 | 68.02% |
| CYP2C8 inhibition | - | 0.9733 | 97.33% |
| CYP inhibitory promiscuity | + | 0.8667 | 86.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5341 | 53.41% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.7543 | 75.43% |
| Skin irritation | - | 0.7724 | 77.24% |
| Skin corrosion | - | 0.9165 | 91.65% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6226 | 62.26% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6176 | 61.76% |
| skin sensitisation | - | 0.8466 | 84.66% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4553 | 45.53% |
| Acute Oral Toxicity (c) | III | 0.6140 | 61.40% |
| Estrogen receptor binding | - | 0.6431 | 64.31% |
| Androgen receptor binding | + | 0.5220 | 52.20% |
| Thyroid receptor binding | - | 0.6265 | 62.65% |
| Glucocorticoid receptor binding | + | 0.7358 | 73.58% |
| Aromatase binding | - | 0.6294 | 62.94% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8909 | 89.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5856 | 58.56% |
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 | 93.65% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.77% | 93.40% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.89% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.72% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.65% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.40% | 90.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 88.18% | 95.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.55% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.68% | 93.99% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.90% | 80.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.07% | 95.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.66% | 94.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.21% | 80.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 2300 |
| LOTUS | LTS0048936 |
| wikiData | Q83020880 |