[(1S)-1-[(1R,2R)-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl] acetate
| Internal ID | 01fee4b8-ee5f-4485-a2f6-74c4c7b7c3a0 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | [(1S)-1-[(1R,2R)-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O7/c1-8(26-9(2)20)16-15-14(12(22)7-19(16,3)25)18(24)13-10(17(15)23)5-4-6-11(13)21/h4-6,8,16,21,23-25H,7H2,1-3H3/t8-,16-,19+/m0/s1 |
| InChI Key | DTIDZJSRRNTFKE-LAMSIUNUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H20O7 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S)-1-[(1R,2R)-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1s-1-1r2r-25910-tetrahydroxy-2-methyl-4-oxo-13-dihydroanthracen-1-ylethyl-acetate.jpg "2D Structure of [(1S)-1-[(1R,2R)-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | - | 0.6497 | 64.97% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6780 | 67.80% |
| OATP2B1 inhibitior | - | 0.5722 | 57.22% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.8909 | 89.09% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7105 | 71.05% |
| P-glycoprotein inhibitior | - | 0.7829 | 78.29% |
| P-glycoprotein substrate | - | 0.5771 | 57.71% |
| CYP3A4 substrate | + | 0.6595 | 65.95% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.7739 | 77.39% |
| CYP2C9 inhibition | - | 0.7881 | 78.81% |
| CYP2C19 inhibition | - | 0.9262 | 92.62% |
| CYP2D6 inhibition | - | 0.8990 | 89.90% |
| CYP1A2 inhibition | + | 0.5130 | 51.30% |
| CYP2C8 inhibition | - | 0.7101 | 71.01% |
| CYP inhibitory promiscuity | - | 0.8782 | 87.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9311 | 93.11% |
| Carcinogenicity (trinary) | Non-required | 0.5588 | 55.88% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.8573 | 85.73% |
| Skin irritation | - | 0.7279 | 72.79% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4894 | 48.94% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.8758 | 87.58% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7101 | 71.01% |
| Acute Oral Toxicity (c) | III | 0.5122 | 51.22% |
| Estrogen receptor binding | + | 0.6094 | 60.94% |
| Androgen receptor binding | + | 0.6449 | 64.49% |
| Thyroid receptor binding | - | 0.6713 | 67.13% |
| Glucocorticoid receptor binding | + | 0.7832 | 78.32% |
| Aromatase binding | + | 0.5428 | 54.28% |
| PPAR gamma | + | 0.5646 | 56.46% |
| Honey bee toxicity | - | 0.8155 | 81.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 99.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.63% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.34% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.33% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 95.28% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.10% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.07% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.87% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.58% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.83% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.77% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.91% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.48% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.25% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.11% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.58% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.98% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.46% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.74% | 94.00% |
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 | 132553114 |
| LOTUS | LTS0258641 |
| wikiData | Q104988809 |