(3-acetyloxy-11-diazo-2,4,9-trihydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl) 2-methylpropanoate
| Internal ID | 5f73358e-5500-44b4-aa5e-735e491db908 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | (3-acetyloxy-11-diazo-2,4,9-trihydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl) 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H22N2O9/c1-8(2)23(32)35-21-16-14(20(31)22(24(21,4)33)34-9(3)27)13-15(17(16)26-25)19(30)12-10(18(13)29)6-5-7-11(12)28/h5-8,20-22,28,31,33H,1-4H3 |
| InChI Key | LAVXXTHMMJPDDD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H22N2O9 |
| Molecular Weight | 482.40 g/mol |
| Exact Mass | 482.13253028 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | -0.03 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3-acetyloxy-11-diazo-2,4,9-trihydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6ffa4e70-8643-11ee-a0c8-812ceb267f1c.jpg "2D Structure of (3-acetyloxy-11-diazo-2,4,9-trihydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl) 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9314 | 93.14% |
| Caco-2 | - | 0.7220 | 72.20% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8043 | 80.43% |
| OATP2B1 inhibitior | - | 0.8468 | 84.68% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5252 | 52.52% |
| P-glycoprotein inhibitior | + | 0.6324 | 63.24% |
| P-glycoprotein substrate | + | 0.5259 | 52.59% |
| CYP3A4 substrate | + | 0.6814 | 68.14% |
| CYP2C9 substrate | + | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.8725 | 87.25% |
| CYP2C9 inhibition | - | 0.5454 | 54.54% |
| CYP2C19 inhibition | - | 0.6041 | 60.41% |
| CYP2D6 inhibition | - | 0.8228 | 82.28% |
| CYP1A2 inhibition | + | 0.5390 | 53.90% |
| CYP2C8 inhibition | + | 0.5255 | 52.55% |
| CYP inhibitory promiscuity | + | 0.6009 | 60.09% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.4407 | 44.07% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.7924 | 79.24% |
| Skin irritation | - | 0.7431 | 74.31% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6585 | 65.85% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8098 | 80.98% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6473 | 64.73% |
| Acute Oral Toxicity (c) | III | 0.5655 | 56.55% |
| Estrogen receptor binding | + | 0.7165 | 71.65% |
| Androgen receptor binding | + | 0.6796 | 67.96% |
| Thyroid receptor binding | - | 0.5427 | 54.27% |
| Glucocorticoid receptor binding | + | 0.5856 | 58.56% |
| Aromatase binding | - | 0.5754 | 57.54% |
| PPAR gamma | + | 0.7966 | 79.66% |
| Honey bee toxicity | - | 0.5780 | 57.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 | 98.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.49% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.74% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.48% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.12% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.98% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.58% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.79% | 95.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.02% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.39% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.92% | 99.15% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.15% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.86% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.07% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.40% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.53% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.20% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.36% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.61% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.34% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.09% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163192355 |
| LOTUS | LTS0053974 |
| wikiData | Q104170774 |