Rivularin A
| Internal ID | 7663cb43-1917-4a2a-826d-a94c52111e56 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2,3,5-tribromo-1-(2,4,5-tribromo-1H-indol-3-yl)indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H6Br6N2/c17-6-1-4-10-7(5-6)12(19)16(22)24(10)14-11-9(23-15(14)21)3-2-8(18)13(11)20/h1-5,23H |
| InChI Key | DMXOQZLSFLIYAF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H6Br6N2 |
| Molecular Weight | 705.70 g/mol |
| Exact Mass | 705.55698 g/mol |
| Topological Polar Surface Area (TPSA) | 20.70 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 8.69 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 52K6XL3RT2 |
| 2,3,5-tribromo-1-(2,4,5-tribromo-1H-indol-3-yl)indole |
| 1,3'-Bi-1H-indole, 2,2',3,4',5,5'-hexabromo-, (+)- |
| 138779-91-6 |
| UNII-52K6XL3RT2 |
| SCHEMBL17866744 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.5515 | 55.15% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4666 | 46.66% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8939 | 89.39% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8009 | 80.09% |
| P-glycoprotein inhibitior | - | 0.7318 | 73.18% |
| P-glycoprotein substrate | - | 0.7482 | 74.82% |
| CYP3A4 substrate | - | 0.5151 | 51.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7289 | 72.89% |
| CYP3A4 inhibition | + | 0.8634 | 86.34% |
| CYP2C9 inhibition | + | 0.8245 | 82.45% |
| CYP2C19 inhibition | + | 0.8567 | 85.67% |
| CYP2D6 inhibition | + | 0.7513 | 75.13% |
| CYP1A2 inhibition | + | 0.9775 | 97.75% |
| CYP2C8 inhibition | + | 0.6040 | 60.40% |
| CYP inhibitory promiscuity | + | 0.9938 | 99.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8119 | 81.19% |
| Carcinogenicity (trinary) | Non-required | 0.4767 | 47.67% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.7819 | 78.19% |
| Skin irritation | - | 0.6197 | 61.97% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5116 | 51.16% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8005 | 80.05% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9426 | 94.26% |
| Acute Oral Toxicity (c) | III | 0.4866 | 48.66% |
| Estrogen receptor binding | + | 0.6952 | 69.52% |
| Androgen receptor binding | + | 0.6564 | 65.64% |
| Thyroid receptor binding | + | 0.7860 | 78.60% |
| Glucocorticoid receptor binding | + | 0.9270 | 92.70% |
| Aromatase binding | + | 0.6725 | 67.25% |
| PPAR gamma | + | 0.8644 | 86.44% |
| Honey bee toxicity | - | 0.8778 | 87.78% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 93.85% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.18% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.26% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 88.97% | 96.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.36% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.70% | 97.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.35% | 98.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.73% | 85.30% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.07% | 93.40% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.75% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.44% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.22% | 98.95% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.12% | 85.49% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.89% | 93.24% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.26% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.70% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.09% | 88.56% |
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 | 21674193 |
| LOTUS | LTS0008522 |
| wikiData | Q104985380 |