[3,4,5-Trihydroxy-6-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl)oxyoxan-2-yl]methyl acetate
| Internal ID | 84eb3872-fc5f-49a0-b353-2ddd98bfe01e |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | [3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl)oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H24O11/c1-9-4-12-13(20(28)18-14(19(12)27)5-11(32-3)6-15(18)26)7-16(9)34-24-23(31)22(30)21(29)17(35-24)8-33-10(2)25/h4-7,17,21-24,26,29-31H,8H2,1-3H3 |
| InChI Key | SIAFXYFDIILGJD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H24O11 |
| Molecular Weight | 488.40 g/mol |
| Exact Mass | 488.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.23 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl)oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/454a2da0-8448-11ee-81b0-eff532e07ec5.jpg "2D Structure of [3,4,5-Trihydroxy-6-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl)oxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5558 | 55.58% |
| Caco-2 | - | 0.7807 | 78.07% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5179 | 51.79% |
| OATP2B1 inhibitior | - | 0.8468 | 84.68% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9049 | 90.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6872 | 68.72% |
| P-glycoprotein inhibitior | + | 0.6039 | 60.39% |
| P-glycoprotein substrate | - | 0.8162 | 81.62% |
| CYP3A4 substrate | + | 0.6213 | 62.13% |
| CYP2C9 substrate | - | 0.8295 | 82.95% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.9366 | 93.66% |
| CYP2C9 inhibition | - | 0.9247 | 92.47% |
| CYP2C19 inhibition | - | 0.9382 | 93.82% |
| CYP2D6 inhibition | - | 0.9054 | 90.54% |
| CYP1A2 inhibition | - | 0.6467 | 64.67% |
| CYP2C8 inhibition | + | 0.4669 | 46.69% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7443 | 74.43% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9105 | 91.05% |
| Skin irritation | - | 0.8393 | 83.93% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4928 | 49.28% |
| Micronuclear | + | 0.5492 | 54.92% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9307 | 93.07% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5193 | 51.93% |
| Acute Oral Toxicity (c) | III | 0.6798 | 67.98% |
| Estrogen receptor binding | + | 0.8165 | 81.65% |
| Androgen receptor binding | - | 0.5506 | 55.06% |
| Thyroid receptor binding | - | 0.5644 | 56.44% |
| Glucocorticoid receptor binding | + | 0.6904 | 69.04% |
| Aromatase binding | - | 0.4903 | 49.03% |
| PPAR gamma | + | 0.5998 | 59.98% |
| Honey bee toxicity | - | 0.8435 | 84.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9388 | 93.88% |
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% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.70% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.22% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.73% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.27% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.04% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.50% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.43% | 97.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.13% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.25% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.08% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.96% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.98% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.48% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.99% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.07% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.95% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.57% | 96.77% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.45% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.07% | 91.19% |
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 | 162981190 |
| LOTUS | LTS0045519 |
| wikiData | Q104197319 |