4,9-Dihydroxy-11-diazo-2-methyl-5H-benzo(b)fluorene-5,10(11H)-dione
| Internal ID | e21094ec-7e1d-449e-a8fd-e9276bed46f3 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 11-diazo-4,9-dihydroxy-2-methylbenzo[b]fluorene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H10N2O4/c1-7-5-9-12(11(22)6-7)14-15(16(9)20-19)18(24)13-8(17(14)23)3-2-4-10(13)21/h2-6,21-22H,1H3 |
| InChI Key | ZVCNREZZUJIBAG-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C18H10N2O4 |
| Molecular Weight | 318.30 g/mol |
| Exact Mass | 318.06405680 g/mol |
| Topological Polar Surface Area (TPSA) | 76.60 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| AC1L9F89 |
| Q27114757 |
| 11-diazonio-4,10-dihydroxy-2-methyl-9-oxo-benzo[b]fluoren-5-olate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | + | 0.5585 | 55.85% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8177 | 81.77% |
| OATP2B1 inhibitior | - | 0.5660 | 56.60% |
| OATP1B1 inhibitior | + | 0.9331 | 93.31% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6870 | 68.70% |
| P-glycoprotein inhibitior | - | 0.7659 | 76.59% |
| P-glycoprotein substrate | - | 0.7688 | 76.88% |
| CYP3A4 substrate | + | 0.5435 | 54.35% |
| CYP2C9 substrate | - | 0.7709 | 77.09% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | + | 0.5695 | 56.95% |
| CYP2C9 inhibition | + | 0.5684 | 56.84% |
| CYP2C19 inhibition | - | 0.6543 | 65.43% |
| CYP2D6 inhibition | - | 0.7670 | 76.70% |
| CYP1A2 inhibition | + | 0.8245 | 82.45% |
| CYP2C8 inhibition | - | 0.6451 | 64.51% |
| CYP inhibitory promiscuity | + | 0.6247 | 62.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5974 | 59.74% |
| Carcinogenicity (trinary) | Non-required | 0.4008 | 40.08% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | + | 0.6672 | 66.72% |
| Skin irritation | - | 0.7194 | 71.94% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | + | 0.7946 | 79.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7175 | 71.75% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8317 | 83.17% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5166 | 51.66% |
| Acute Oral Toxicity (c) | III | 0.5238 | 52.38% |
| Estrogen receptor binding | + | 0.8762 | 87.62% |
| Androgen receptor binding | + | 0.6280 | 62.80% |
| Thyroid receptor binding | - | 0.6634 | 66.34% |
| Glucocorticoid receptor binding | + | 0.7442 | 74.42% |
| Aromatase binding | + | 0.5322 | 53.22% |
| PPAR gamma | + | 0.7588 | 75.88% |
| Honey bee toxicity | - | 0.8970 | 89.70% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.61% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.57% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.45% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.01% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.42% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.90% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.44% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.21% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.97% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.03% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.29% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.05% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135440048 |
| LOTUS | LTS0156087 |
| wikiData | Q27114757 |