Rivularin D2
| Internal ID | d03ad36b-db1c-4a87-ab1f-9e49925ba63d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2,5-dibromo-3-(5-bromo-7-methoxy-1H-indol-4-yl)-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H11Br3N2O/c1-23-13-7-11(19)14(9-4-5-21-16(9)13)15-10-6-8(18)2-3-12(10)22-17(15)20/h2-7,21-22H,1H3 |
| InChI Key | VKSCHBMXSQPJLX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H11Br3N2O |
| Molecular Weight | 499.00 g/mol |
| Exact Mass | 497.84010 g/mol |
| Topological Polar Surface Area (TPSA) | 40.80 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.61 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 48E7MC8QQJ |
| UNII-48E7MC8QQJ |
| 2,5-dibromo-3-(5-bromo-7-methoxy-1H-indol-4-yl)-1H-indole |
| 3,4'-Bi-1H-indole, 2,5,5'-tribromo-7'-methoxy-, (+)- |
| 81387-85-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6275 | 62.75% |
| Blood Brain Barrier | + | 0.7287 | 72.87% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6830 | 68.30% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7542 | 75.42% |
| P-glycoprotein inhibitior | - | 0.7042 | 70.42% |
| P-glycoprotein substrate | - | 0.7331 | 73.31% |
| CYP3A4 substrate | + | 0.5434 | 54.34% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | + | 0.3933 | 39.33% |
| CYP3A4 inhibition | + | 0.8239 | 82.39% |
| CYP2C9 inhibition | + | 0.8435 | 84.35% |
| CYP2C19 inhibition | + | 0.9105 | 91.05% |
| CYP2D6 inhibition | - | 0.6044 | 60.44% |
| CYP1A2 inhibition | + | 0.9600 | 96.00% |
| CYP2C8 inhibition | + | 0.7415 | 74.15% |
| CYP inhibitory promiscuity | + | 0.9804 | 98.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8093 | 80.93% |
| Carcinogenicity (trinary) | Non-required | 0.4297 | 42.97% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.6699 | 66.99% |
| Skin irritation | - | 0.8524 | 85.24% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7140 | 71.40% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5646 | 56.46% |
| skin sensitisation | - | 0.9062 | 90.62% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7212 | 72.12% |
| Acute Oral Toxicity (c) | III | 0.5374 | 53.74% |
| Estrogen receptor binding | + | 0.7753 | 77.53% |
| Androgen receptor binding | + | 0.6720 | 67.20% |
| Thyroid receptor binding | + | 0.8111 | 81.11% |
| Glucocorticoid receptor binding | + | 0.9270 | 92.70% |
| Aromatase binding | + | 0.8445 | 84.45% |
| PPAR gamma | + | 0.8796 | 87.96% |
| Honey bee toxicity | - | 0.7834 | 78.34% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8576 | 85.76% |
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 | 96.85% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.32% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.23% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.18% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.13% | 94.75% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 89.36% | 81.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.71% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.38% | 89.62% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.00% | 85.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.58% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.44% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.38% | 93.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.80% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.54% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.26% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.84% | 96.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.21% | 95.12% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 81.42% | 93.92% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.61% | 97.31% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.52% | 92.88% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 80.51% | 96.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.42% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23425700 |
| LOTUS | LTS0035472 |
| wikiData | Q105288044 |