Emodin Triacetate
| Internal ID | 20616144-15cd-4bc1-9033-e34706a262d0 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (4,5-diacetyloxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H16O8/c1-9-5-14-18(16(6-9)28-11(3)23)21(26)19-15(20(14)25)7-13(27-10(2)22)8-17(19)29-12(4)24/h5-8H,1-4H3 |
| InChI Key | RVPRUQJQDGWKRY-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C21H16O8 |
| Molecular Weight | 396.30 g/mol |
| Exact Mass | 396.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 6030-60-0 |
| (4,5-diacetyloxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate |
| 6-Methyl-9,10-dioxo-9,10-dihydroanthracene-1,3,8-triyl triacetate |
| CHEMBL44247 |
| Emodin-tetraacetate |
| Triacetylemodin; 1,3,8-Trihydroxy-6-methylanthraquinone Triacetate; 1,3,8-Tris(acetyloxy)-6-methyl-9,10-anthracenedione; |
| NSC382139 |
| Diacerein Impurity 8 |
| SCHEMBL4055898 |
| DTXSID90321817 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.5629 | 56.29% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9403 | 94.03% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5470 | 54.70% |
| P-glycoprotein inhibitior | + | 0.6326 | 63.26% |
| P-glycoprotein substrate | - | 0.9417 | 94.17% |
| CYP3A4 substrate | - | 0.5301 | 53.01% |
| CYP2C9 substrate | - | 0.5479 | 54.79% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | - | 0.8315 | 83.15% |
| CYP2C9 inhibition | - | 0.8175 | 81.75% |
| CYP2C19 inhibition | - | 0.9412 | 94.12% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | + | 0.9234 | 92.34% |
| CYP2C8 inhibition | - | 0.8491 | 84.91% |
| CYP inhibitory promiscuity | - | 0.6678 | 66.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8136 | 81.36% |
| Carcinogenicity (trinary) | Non-required | 0.5520 | 55.20% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | + | 0.5960 | 59.60% |
| Skin irritation | - | 0.8370 | 83.70% |
| Skin corrosion | - | 0.9859 | 98.59% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4066 | 40.66% |
| Micronuclear | + | 0.6274 | 62.74% |
| Hepatotoxicity | + | 0.8500 | 85.00% |
| skin sensitisation | - | 0.9240 | 92.40% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.9168 | 91.68% |
| Acute Oral Toxicity (c) | II | 0.5129 | 51.29% |
| Estrogen receptor binding | + | 0.7851 | 78.51% |
| Androgen receptor binding | + | 0.6821 | 68.21% |
| Thyroid receptor binding | - | 0.6345 | 63.45% |
| Glucocorticoid receptor binding | + | 0.6508 | 65.08% |
| Aromatase binding | + | 0.5394 | 53.94% |
| PPAR gamma | - | 0.4874 | 48.74% |
| Honey bee toxicity | - | 0.7464 | 74.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL248 | P08246 | Leukocyte elastase |
13000 nM |
IC50 |
PMID: 23376010
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 93.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.47% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.41% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.01% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.20% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.18% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.99% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.72% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.28% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.70% | 91.19% |
| PubChem | 343129 |
| NPASS | NPC473466 |
| ChEMBL | CHEMBL44247 |