2,4,15,18-Tetrahydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaene-13,20-dione
| Internal ID | 22e09b8f-7fc1-40b0-adbf-10a666bae2a2 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2,4,15,18-tetrahydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaene-13,20-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H12O8/c19-7-1-2-8(20)12-11(7)14(21)6-5-9-13(16(23)10(6)15(12)22)18(24)3-4-25-17(18)26-9/h1-2,5,17,19-20,23-24H,3-4H2 |
| InChI Key | RXXLFVCMWUHESA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H12O8 |
| Molecular Weight | 356.30 g/mol |
| Exact Mass | 356.05321734 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,4,15,18-Tetrahydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaene-13,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9a3d7410-8626-11ee-a9e5-5be3b1d70016.jpg "2D Structure of 2,4,15,18-Tetrahydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaene-13,20-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9122 | 91.22% |
| Caco-2 | - | 0.8395 | 83.95% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7207 | 72.07% |
| OATP2B1 inhibitior | - | 0.6986 | 69.86% |
| OATP1B1 inhibitior | + | 0.9032 | 90.32% |
| OATP1B3 inhibitior | + | 0.9078 | 90.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8205 | 82.05% |
| P-glycoprotein inhibitior | - | 0.8076 | 80.76% |
| P-glycoprotein substrate | - | 0.8037 | 80.37% |
| CYP3A4 substrate | + | 0.5800 | 58.00% |
| CYP2C9 substrate | - | 0.8069 | 80.69% |
| CYP2D6 substrate | - | 0.8269 | 82.69% |
| CYP3A4 inhibition | - | 0.9080 | 90.80% |
| CYP2C9 inhibition | - | 0.7403 | 74.03% |
| CYP2C19 inhibition | - | 0.8375 | 83.75% |
| CYP2D6 inhibition | - | 0.8825 | 88.25% |
| CYP1A2 inhibition | - | 0.8624 | 86.24% |
| CYP2C8 inhibition | - | 0.7515 | 75.15% |
| CYP inhibitory promiscuity | - | 0.9419 | 94.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4674 | 46.74% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | + | 0.7193 | 71.93% |
| Skin irritation | - | 0.7714 | 77.14% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8054 | 80.54% |
| Micronuclear | + | 0.5133 | 51.33% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8361 | 83.61% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7064 | 70.64% |
| Acute Oral Toxicity (c) | III | 0.5714 | 57.14% |
| Estrogen receptor binding | + | 0.8760 | 87.60% |
| Androgen receptor binding | + | 0.6049 | 60.49% |
| Thyroid receptor binding | - | 0.5461 | 54.61% |
| Glucocorticoid receptor binding | + | 0.8218 | 82.18% |
| Aromatase binding | + | 0.7398 | 73.98% |
| PPAR gamma | + | 0.8844 | 88.44% |
| Honey bee toxicity | - | 0.8451 | 84.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8018 | 80.18% |
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 | 99.23% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.84% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.59% | 99.15% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.45% | 96.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.49% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.12% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.83% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.17% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.12% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.09% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.80% | 83.10% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.02% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.48% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.89% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.15% | 90.71% |
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 | 162964463 |
| LOTUS | LTS0169402 |
| wikiData | Q105247355 |