[(1R,2S,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl] acetate
| Internal ID | 6f94f8ff-f108-4f53-9f02-d2d2d9cbbca9 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | [(1R,2S,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27-29H,1-2H3/t17-,18+,19+,20-/m0/s1 |
| InChI Key | FRKARNRSYLXVBE-NMLBUPMWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H16N2O8 |
| Molecular Weight | 412.30 g/mol |
| Exact Mass | 412.09066547 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.24 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 5H-Benzo(b)carbazole-5-carbonitrile, 4-(acetyloxy)-1,2,3,4,6,11-hexahydro-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-, (1S-(1alpha,2beta,3alpha,4alpha))- |
![2D Structure of [(1R,2S,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/63dac2e0-85e4-11ee-89a6-df7a533be76f.jpg "2D Structure of [(1R,2S,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8716 | 87.16% |
| Caco-2 | - | 0.7483 | 74.83% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7603 | 76.03% |
| OATP2B1 inhibitior | - | 0.5614 | 56.14% |
| OATP1B1 inhibitior | + | 0.9040 | 90.40% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.7106 | 71.06% |
| P-glycoprotein inhibitior | - | 0.5840 | 58.40% |
| P-glycoprotein substrate | - | 0.5273 | 52.73% |
| CYP3A4 substrate | + | 0.6715 | 67.15% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8882 | 88.82% |
| CYP3A4 inhibition | - | 0.9144 | 91.44% |
| CYP2C9 inhibition | - | 0.6302 | 63.02% |
| CYP2C19 inhibition | - | 0.6671 | 66.71% |
| CYP2D6 inhibition | - | 0.8326 | 83.26% |
| CYP1A2 inhibition | + | 0.5376 | 53.76% |
| CYP2C8 inhibition | + | 0.4680 | 46.80% |
| CYP inhibitory promiscuity | - | 0.5170 | 51.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.4626 | 46.26% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.8541 | 85.41% |
| Skin irritation | - | 0.7310 | 73.10% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | + | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5779 | 57.79% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8072 | 80.72% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6992 | 69.92% |
| Acute Oral Toxicity (c) | III | 0.5497 | 54.97% |
| Estrogen receptor binding | + | 0.7026 | 70.26% |
| Androgen receptor binding | + | 0.6477 | 64.77% |
| Thyroid receptor binding | - | 0.6690 | 66.90% |
| Glucocorticoid receptor binding | - | 0.5243 | 52.43% |
| Aromatase binding | + | 0.5318 | 53.18% |
| PPAR gamma | + | 0.7529 | 75.29% |
| Honey bee toxicity | - | 0.6515 | 65.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 97.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.44% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.74% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.42% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.87% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.68% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.88% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.48% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.73% | 91.49% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.54% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.67% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.52% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.68% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136070050 |
| LOTUS | LTS0000421 |
| wikiData | Q104952138 |