(11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl) 2-methylpropanoate
| Internal ID | 91b375f9-8955-460e-9e22-264072a1d106 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | (11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl) 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20N2O8/c1-7(2)21(30)32-20-14-12(18(28)19(29)22(20,3)31)11-13(15(14)24-23)17(27)10-8(16(11)26)5-4-6-9(10)25/h4-7,18-20,25,28-29,31H,1-3H3 |
| InChI Key | GOABNLBRTOENJB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20N2O8 |
| Molecular Weight | 440.40 g/mol |
| Exact Mass | 440.12196560 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.60 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/42ea1f10-85fc-11ee-826b-45bdb826c51e.jpg "2D Structure of (11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl) 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8986 | 89.86% |
| Caco-2 | - | 0.7274 | 72.74% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8000 | 80.00% |
| OATP2B1 inhibitior | + | 0.5767 | 57.67% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5817 | 58.17% |
| P-glycoprotein inhibitior | - | 0.5113 | 51.13% |
| P-glycoprotein substrate | - | 0.5296 | 52.96% |
| CYP3A4 substrate | + | 0.6631 | 66.31% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8882 | 88.82% |
| CYP3A4 inhibition | - | 0.8931 | 89.31% |
| CYP2C9 inhibition | - | 0.5891 | 58.91% |
| CYP2C19 inhibition | - | 0.6192 | 61.92% |
| CYP2D6 inhibition | - | 0.8254 | 82.54% |
| CYP1A2 inhibition | + | 0.5257 | 52.57% |
| CYP2C8 inhibition | - | 0.5714 | 57.14% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.4587 | 45.87% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.8087 | 80.87% |
| Skin irritation | - | 0.7446 | 74.46% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6470 | 64.70% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8077 | 80.77% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5202 | 52.02% |
| Acute Oral Toxicity (c) | III | 0.5649 | 56.49% |
| Estrogen receptor binding | + | 0.6684 | 66.84% |
| Androgen receptor binding | + | 0.6638 | 66.38% |
| Thyroid receptor binding | - | 0.5982 | 59.82% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5104 | 51.04% |
| PPAR gamma | + | 0.7513 | 75.13% |
| Honey bee toxicity | - | 0.6202 | 62.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.18% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.30% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.09% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.55% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.68% | 91.19% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.16% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.00% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.97% | 99.15% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.07% | 90.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.82% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.87% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.03% | 93.99% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.59% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.50% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.09% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.03% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.63% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.23% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192753 |
| LOTUS | LTS0252144 |
| wikiData | Q104167331 |