1,5,7,9,11-Pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
| Internal ID | 52537914-4a27-45f5-95aa-1ecb95f9bca7 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 1,5,7,9,11-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid |
| SMILES (Canonical) | CC1=CC2=C(C3=CC4=C(C(=C3CC2O)O)C(=O)C5=C(C4=O)C=C(C=C5O)O)C(=C1C(=O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C3=CC4=C(C(=C3CC2O)O)C(=O)C5=C(C4=O)C=C(C=C5O)O)C(=C1C(=O)O)O |
| InChI | InChI=1S/C24H16O9/c1-7-2-11-14(26)6-10-9(17(11)22(30)16(7)24(32)33)5-13-19(21(10)29)23(31)18-12(20(13)28)3-8(25)4-15(18)27/h2-5,14,25-27,29-30H,6H2,1H3,(H,32,33) |
| InChI Key | XREYEBRVZBZAMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H16O9 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1,5,7,9,11-Pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/157911-pentahydroxy-3-methyl-813-dioxo-56-dihydrobenzoatetracene-2-carboxylic-acid.jpg "2D Structure of 1,5,7,9,11-Pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | - | 0.7548 | 75.48% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7744 | 77.44% |
| OATP2B1 inhibitior | + | 0.5826 | 58.26% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.8592 | 85.92% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5764 | 57.64% |
| P-glycoprotein inhibitior | - | 0.8130 | 81.30% |
| P-glycoprotein substrate | - | 0.6507 | 65.07% |
| CYP3A4 substrate | + | 0.5858 | 58.58% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8619 | 86.19% |
| CYP3A4 inhibition | - | 0.9022 | 90.22% |
| CYP2C9 inhibition | - | 0.8512 | 85.12% |
| CYP2C19 inhibition | - | 0.9559 | 95.59% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | - | 0.8543 | 85.43% |
| CYP2C8 inhibition | + | 0.5474 | 54.74% |
| CYP inhibitory promiscuity | - | 0.9571 | 95.71% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8653 | 86.53% |
| Carcinogenicity (trinary) | Non-required | 0.6587 | 65.87% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.6462 | 64.62% |
| Skin irritation | - | 0.5184 | 51.84% |
| Skin corrosion | - | 0.8854 | 88.54% |
| Ames mutagenesis | + | 0.5635 | 56.35% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4038 | 40.38% |
| Micronuclear | + | 0.7559 | 75.59% |
| Hepatotoxicity | + | 0.6594 | 65.94% |
| skin sensitisation | - | 0.8058 | 80.58% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5540 | 55.40% |
| Estrogen receptor binding | + | 0.8329 | 83.29% |
| Androgen receptor binding | - | 0.5562 | 55.62% |
| Thyroid receptor binding | - | 0.6564 | 65.64% |
| Glucocorticoid receptor binding | + | 0.7834 | 78.34% |
| Aromatase binding | - | 0.5253 | 52.53% |
| PPAR gamma | + | 0.6566 | 65.66% |
| Honey bee toxicity | - | 0.9041 | 90.41% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 | 98.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.56% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.43% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 94.20% | 92.68% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.01% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.50% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.38% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.29% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.83% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.42% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.36% | 93.56% |
| CHEMBL3194 | P02766 | Transthyretin | 83.36% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.83% | 86.33% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.79% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.22% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.22% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.42% | 100.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.88% | 91.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.85% | 91.19% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.80% | 96.21% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.31% | 96.12% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192595 |
| LOTUS | LTS0050997 |
| wikiData | Q105340428 |