Tjipanazole D
| Internal ID | b6b19289-17ce-4c94-8480-867f83171a50 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | 3,8-dichloro-11,12-dihydroindolo[2,3-a]carbazole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H10Cl2N2/c19-9-1-5-15-13(7-9)11-3-4-12-14-8-10(20)2-6-16(14)22-18(12)17(11)21-15/h1-8,21-22H |
| InChI Key | NNZIVRYPHRMPQM-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C18H10Cl2N2 |
| Molecular Weight | 325.20 g/mol |
| Exact Mass | 324.0221037 g/mol |
| Topological Polar Surface Area (TPSA) | 31.60 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.26 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| SCHEMBL16433002 |
| DTXSID701046917 |
| 3,8-dichloro-11,12-dihydroindolo[2,3-a]carbazole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.6452 | 64.52% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.3430 | 34.30% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8607 | 86.07% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9643 | 96.43% |
| P-glycoprotein inhibitior | - | 0.8043 | 80.43% |
| P-glycoprotein substrate | - | 0.9360 | 93.60% |
| CYP3A4 substrate | - | 0.5828 | 58.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7108 | 71.08% |
| CYP3A4 inhibition | - | 0.6032 | 60.32% |
| CYP2C9 inhibition | + | 0.5507 | 55.07% |
| CYP2C19 inhibition | + | 0.5797 | 57.97% |
| CYP2D6 inhibition | - | 0.8500 | 85.00% |
| CYP1A2 inhibition | + | 0.8079 | 80.79% |
| CYP2C8 inhibition | - | 0.7310 | 73.10% |
| CYP inhibitory promiscuity | + | 0.7744 | 77.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7438 | 74.38% |
| Carcinogenicity (trinary) | Non-required | 0.6578 | 65.78% |
| Eye corrosion | - | 0.9495 | 94.95% |
| Eye irritation | - | 0.5727 | 57.27% |
| Skin irritation | - | 0.6930 | 69.30% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | - | 0.5044 | 50.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4313 | 43.13% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.8625 | 86.25% |
| skin sensitisation | - | 0.7388 | 73.88% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.7072 | 70.72% |
| Nephrotoxicity | + | 0.5520 | 55.20% |
| Acute Oral Toxicity (c) | II | 0.4388 | 43.88% |
| Estrogen receptor binding | + | 0.9638 | 96.38% |
| Androgen receptor binding | + | 0.7984 | 79.84% |
| Thyroid receptor binding | + | 0.9263 | 92.63% |
| Glucocorticoid receptor binding | + | 0.9325 | 93.25% |
| Aromatase binding | + | 0.8835 | 88.35% |
| PPAR gamma | + | 0.9486 | 94.86% |
| Honey bee toxicity | - | 0.8797 | 87.97% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.8988 | 89.88% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.44% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.69% | 86.92% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 93.24% | 93.24% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.88% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.49% | 91.71% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.43% | 92.50% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.42% | 95.56% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 85.34% | 93.53% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.60% | 98.59% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.30% | 96.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.28% | 97.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.66% | 89.62% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 82.21% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.99% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.73% | 97.00% |
| CHEMBL5485 | P14920 | D-amino-acid oxidase | 80.51% | 96.57% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 80.09% | 90.65% |
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 | 10087661 |
| LOTUS | LTS0035771 |
| wikiData | Q104203085 |