3,7,9,20-Tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
| Internal ID | 728cfaab-7d55-4aea-bdac-89b7c643cab0 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione |
| SMILES (Canonical) | CC12CCC(C(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O)O |
| SMILES (Isomeric) | CC12CCC(C(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O)O |
| InChI | InChI=1S/C20H16O8/c1-20-3-2-10(22)19(28-20)15-12(27-20)6-9-14(18(15)26)17(25)13-8(16(9)24)4-7(21)5-11(13)23/h4-6,10,19,21-23,26H,2-3H2,1H3 |
| InChI Key | JJXUKZWOMSARJK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H16O8 |
| Molecular Weight | 384.30 g/mol |
| Exact Mass | 384.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,7,9,20-Tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4f563660-86da-11ee-bfd4-f3f31ed80b64.jpg "2D Structure of 3,7,9,20-Tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8597 | 85.97% |
| Caco-2 | - | 0.7297 | 72.97% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6277 | 62.77% |
| OATP2B1 inhibitior | - | 0.5692 | 56.92% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9106 | 91.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7103 | 71.03% |
| P-glycoprotein inhibitior | - | 0.7724 | 77.24% |
| P-glycoprotein substrate | - | 0.7559 | 75.59% |
| CYP3A4 substrate | + | 0.6697 | 66.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8203 | 82.03% |
| CYP3A4 inhibition | - | 0.8117 | 81.17% |
| CYP2C9 inhibition | - | 0.9199 | 91.99% |
| CYP2C19 inhibition | - | 0.9058 | 90.58% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.7248 | 72.48% |
| CYP2C8 inhibition | + | 0.5798 | 57.98% |
| CYP inhibitory promiscuity | - | 0.9823 | 98.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6292 | 62.92% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.6234 | 62.34% |
| Skin irritation | - | 0.6567 | 65.67% |
| Skin corrosion | - | 0.8713 | 87.13% |
| Ames mutagenesis | + | 0.6228 | 62.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7471 | 74.71% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8530 | 85.30% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6036 | 60.36% |
| Acute Oral Toxicity (c) | III | 0.6735 | 67.35% |
| Estrogen receptor binding | + | 0.8267 | 82.67% |
| Androgen receptor binding | + | 0.6856 | 68.56% |
| Thyroid receptor binding | - | 0.5162 | 51.62% |
| Glucocorticoid receptor binding | + | 0.8876 | 88.76% |
| Aromatase binding | + | 0.6708 | 67.08% |
| PPAR gamma | + | 0.8001 | 80.01% |
| Honey bee toxicity | - | 0.8734 | 87.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8855 | 88.55% |
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 | 99.59% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.83% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.33% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.01% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.27% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.60% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.72% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.49% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.30% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.10% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.73% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.43% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.81% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.18% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.65% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.74% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.92% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.85% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.17% | 95.38% |
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 | 9864859 |
| LOTUS | LTS0104830 |
| wikiData | Q104169618 |