Discorhabdin C
| Internal ID | 59a2817e-1a8c-4e44-8237-fad7d4475ac8 |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | 2',6'-dibromo-8-hydroxyspiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),8,10,12(16)-pentaene-3,4'-cyclohexa-2,5-diene]-1'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H13Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,22,25H,1-4H2 |
| InChI Key | AQUBTUIPDMTCAG-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C18H13Br2N3O2 |
| Molecular Weight | 463.10 g/mol |
| Exact Mass | 462.93540 g/mol |
| Topological Polar Surface Area (TPSA) | 74.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 105372-81-4 |
| NCI60_008280 |
| Neuro_000255 |
| DTXSID10147096 |
| Spiro(2,5-cyclohexadiene-1,10'(6'H)-pyrrolo(4,3,2-de)(1,7)phenanthroline)-4,6'-dione, 3,5-dibromo-2',3',5',7',8',9'-hexahydro- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.7984 | 79.84% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6462 | 64.62% |
| OATP2B1 inhibitior | - | 0.5663 | 56.63% |
| OATP1B1 inhibitior | + | 0.9177 | 91.77% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6000 | 60.00% |
| P-glycoprotein inhibitior | - | 0.7969 | 79.69% |
| P-glycoprotein substrate | - | 0.5128 | 51.28% |
| CYP3A4 substrate | + | 0.6281 | 62.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7798 | 77.98% |
| CYP3A4 inhibition | - | 0.6797 | 67.97% |
| CYP2C9 inhibition | + | 0.5368 | 53.68% |
| CYP2C19 inhibition | - | 0.5106 | 51.06% |
| CYP2D6 inhibition | - | 0.6248 | 62.48% |
| CYP1A2 inhibition | + | 0.6139 | 61.39% |
| CYP2C8 inhibition | - | 0.6183 | 61.83% |
| CYP inhibitory promiscuity | + | 0.6831 | 68.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8310 | 83.10% |
| Carcinogenicity (trinary) | Non-required | 0.5674 | 56.74% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.8750 | 87.50% |
| Skin irritation | - | 0.7549 | 75.49% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6858 | 68.58% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6983 | 69.83% |
| skin sensitisation | - | 0.7691 | 76.91% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8707 | 87.07% |
| Acute Oral Toxicity (c) | III | 0.5644 | 56.44% |
| Estrogen receptor binding | + | 0.7396 | 73.96% |
| Androgen receptor binding | + | 0.6299 | 62.99% |
| Thyroid receptor binding | + | 0.6015 | 60.15% |
| Glucocorticoid receptor binding | + | 0.7526 | 75.26% |
| Aromatase binding | + | 0.5803 | 58.03% |
| PPAR gamma | + | 0.8142 | 81.42% |
| Honey bee toxicity | - | 0.7825 | 78.25% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7666 | 76.66% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.27% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.67% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.56% | 94.75% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 91.83% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.60% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.32% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.86% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.72% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.23% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.68% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 86.90% | 96.01% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.85% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.45% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.03% | 88.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.81% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.95% | 93.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.86% | 80.96% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.38% | 95.88% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.62% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.15% | 96.67% |
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 | 184469 |
| LOTUS | LTS0148740 |
| wikiData | Q104403166 |