4-(3-Acetyl-4,5,7,10-tetrahydroxyanthracen-2-yl)-3-hydroxybut-3-enoic acid
| Internal ID | 7f5ed696-174d-4fd9-adf1-240b248507b4 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 4-(3-acetyl-4,5,7,10-tetrahydroxyanthracen-2-yl)-3-hydroxybut-3-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2-6,22-24,27-28H,7H2,1H3,(H,25,26) |
| InChI Key | DHOSUPJHLBTMAV-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) | 156.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | - | 0.5259 | 52.59% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7537 | 75.37% |
| OATP2B1 inhibitior | + | 0.5810 | 58.10% |
| OATP1B1 inhibitior | + | 0.8607 | 86.07% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.5685 | 56.85% |
| P-glycoprotein inhibitior | - | 0.8608 | 86.08% |
| P-glycoprotein substrate | - | 0.6602 | 66.02% |
| CYP3A4 substrate | + | 0.5111 | 51.11% |
| CYP2C9 substrate | + | 0.5875 | 58.75% |
| CYP2D6 substrate | - | 0.8747 | 87.47% |
| CYP3A4 inhibition | - | 0.6795 | 67.95% |
| CYP2C9 inhibition | + | 0.5374 | 53.74% |
| CYP2C19 inhibition | - | 0.8233 | 82.33% |
| CYP2D6 inhibition | - | 0.8423 | 84.23% |
| CYP1A2 inhibition | - | 0.7698 | 76.98% |
| CYP2C8 inhibition | - | 0.6783 | 67.83% |
| CYP inhibitory promiscuity | - | 0.5849 | 58.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8753 | 87.53% |
| Carcinogenicity (trinary) | Non-required | 0.5847 | 58.47% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | + | 0.7225 | 72.25% |
| Skin irritation | - | 0.6036 | 60.36% |
| Skin corrosion | - | 0.9076 | 90.76% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4629 | 46.29% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5917 | 59.17% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8397 | 83.97% |
| Acute Oral Toxicity (c) | III | 0.5164 | 51.64% |
| Estrogen receptor binding | + | 0.8833 | 88.33% |
| Androgen receptor binding | - | 0.5299 | 52.99% |
| Thyroid receptor binding | - | 0.7211 | 72.11% |
| Glucocorticoid receptor binding | + | 0.8713 | 87.13% |
| Aromatase binding | + | 0.6645 | 66.45% |
| PPAR gamma | + | 0.7294 | 72.94% |
| Honey bee toxicity | - | 0.9071 | 90.71% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 98.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.79% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.75% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.42% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.73% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.22% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.34% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.99% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.45% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.44% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.30% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.27% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5487085 |
| LOTUS | LTS0103393 |
| wikiData | Q103818394 |