(2,3,5,9-Tetrahydroxy-2-methyl-1,10-dioxo-3,4-dihydrobenzo[b]luoren-4-yl) acetate
| Internal ID | a718b8fa-fd9b-4389-b035-82455c6de988 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | (2,3,5,9-tetrahydroxy-2-methyl-1,10-dioxo-3,4-dihydrobenzo[b]fluoren-4-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O8/c1-7(21)28-17-14-10(18(25)20(2,27)19(17)26)6-9-13(14)15(23)8-4-3-5-11(22)12(8)16(9)24/h3-6,17,19,22-23,26-27H,1-2H3 |
| InChI Key | ORBJGHYACRGKCY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H16O8 |
| Molecular Weight | 384.30 g/mol |
| Exact Mass | 384.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2,3,5,9-Tetrahydroxy-2-methyl-1,10-dioxo-3,4-dihydrobenzo[b]luoren-4-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2359-tetrahydroxy-2-methyl-110-dioxo-34-dihydrobenzobfluoren-4-yl-acetate.jpg "2D Structure of (2,3,5,9-Tetrahydroxy-2-methyl-1,10-dioxo-3,4-dihydrobenzo[b]luoren-4-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.8042 | 80.42% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8518 | 85.18% |
| OATP2B1 inhibitior | + | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4860 | 48.60% |
| P-glycoprotein inhibitior | - | 0.7352 | 73.52% |
| P-glycoprotein substrate | - | 0.5862 | 58.62% |
| CYP3A4 substrate | + | 0.6586 | 65.86% |
| CYP2C9 substrate | - | 0.8093 | 80.93% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | - | 0.8660 | 86.60% |
| CYP2C9 inhibition | + | 0.6291 | 62.91% |
| CYP2C19 inhibition | - | 0.5905 | 59.05% |
| CYP2D6 inhibition | - | 0.8224 | 82.24% |
| CYP1A2 inhibition | + | 0.5575 | 55.75% |
| CYP2C8 inhibition | - | 0.6293 | 62.93% |
| CYP inhibitory promiscuity | - | 0.5943 | 59.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8954 | 89.54% |
| Carcinogenicity (trinary) | Non-required | 0.4294 | 42.94% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.7646 | 76.46% |
| Skin irritation | - | 0.5531 | 55.31% |
| Skin corrosion | - | 0.9055 | 90.55% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7537 | 75.37% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6279 | 62.79% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7773 | 77.73% |
| Acute Oral Toxicity (c) | III | 0.4354 | 43.54% |
| Estrogen receptor binding | + | 0.6379 | 63.79% |
| Androgen receptor binding | + | 0.6027 | 60.27% |
| Thyroid receptor binding | - | 0.6218 | 62.18% |
| Glucocorticoid receptor binding | + | 0.7007 | 70.07% |
| Aromatase binding | - | 0.5603 | 56.03% |
| PPAR gamma | + | 0.6813 | 68.13% |
| Honey bee toxicity | - | 0.8235 | 82.35% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.02% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.41% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.49% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.93% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.53% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.63% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.86% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.63% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.20% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.30% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.85% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.02% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.65% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.80% | 94.08% |
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 | 162957962 |
| LOTUS | LTS0270130 |
| wikiData | Q104193653 |