5-Hydroxy-13-methoxy-6,11-dimethyl-2,8,16,19-tetraoxapentacyclo[12.4.2.04,18.07,17.010,15]icosa-4(18),5,7(17),10(15),11,13-hexaene-3,9-dione
| Internal ID | c7dc27b3-d710-4cf2-a5b9-fc30e57067ef |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 5-hydroxy-13-methoxy-6,11-dimethyl-2,8,16,19-tetraoxapentacyclo[12.4.2.04,18.07,17.010,15]icosa-4(18),5,7(17),10(15),11,13-hexaene-3,9-dione |
| SMILES (Canonical) | CC1=CC(=C2COC3C4=C(C(=C(C5=C4OC2=C1C(=O)O5)C)O)C(=O)O3)OC |
| SMILES (Isomeric) | CC1=CC(=C2COC3C4=C(C(=C(C5=C4OC2=C1C(=O)O5)C)O)C(=O)O3)OC |
| InChI | InChI=1S/C19H14O8/c1-6-4-9(23-3)8-5-24-19-12-11(18(22)27-19)13(20)7(2)14-16(12)25-15(8)10(6)17(21)26-14/h4,19-20H,5H2,1-3H3 |
| InChI Key | YDLWEZKWYNYYTH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H14O8 |
| Molecular Weight | 370.30 g/mol |
| Exact Mass | 370.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-13-methoxy-6,11-dimethyl-2,8,16,19-tetraoxapentacyclo[12.4.2.04,18.07,17.010,15]icosa-4(18),5,7(17),10(15),11,13-hexaene-3,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2ed9eb80-8690-11ee-9d88-a1b4b9e764fe.jpg "2D Structure of 5-Hydroxy-13-methoxy-6,11-dimethyl-2,8,16,19-tetraoxapentacyclo[12.4.2.04,18.07,17.010,15]icosa-4(18),5,7(17),10(15),11,13-hexaene-3,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | + | 0.7774 | 77.74% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7181 | 71.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8393 | 83.93% |
| OATP1B3 inhibitior | - | 0.2430 | 24.30% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5738 | 57.38% |
| P-glycoprotein inhibitior | - | 0.6176 | 61.76% |
| P-glycoprotein substrate | - | 0.7612 | 76.12% |
| CYP3A4 substrate | + | 0.5934 | 59.34% |
| CYP2C9 substrate | - | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.6225 | 62.25% |
| CYP2C9 inhibition | + | 0.7142 | 71.42% |
| CYP2C19 inhibition | - | 0.5287 | 52.87% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.6385 | 63.85% |
| CYP2C8 inhibition | + | 0.5739 | 57.39% |
| CYP inhibitory promiscuity | - | 0.5914 | 59.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4576 | 45.76% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | + | 0.5913 | 59.13% |
| Skin irritation | - | 0.8166 | 81.66% |
| Skin corrosion | - | 0.9681 | 96.81% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7241 | 72.41% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5354 | 53.54% |
| skin sensitisation | - | 0.7414 | 74.14% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7800 | 78.00% |
| Acute Oral Toxicity (c) | II | 0.5463 | 54.63% |
| Estrogen receptor binding | + | 0.8197 | 81.97% |
| Androgen receptor binding | + | 0.6285 | 62.85% |
| Thyroid receptor binding | - | 0.5261 | 52.61% |
| Glucocorticoid receptor binding | + | 0.7384 | 73.84% |
| Aromatase binding | - | 0.6043 | 60.43% |
| PPAR gamma | + | 0.7519 | 75.19% |
| Honey bee toxicity | - | 0.8712 | 87.12% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9734 | 97.34% |
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 | 97.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.77% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.06% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.92% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.64% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.32% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.62% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.31% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.24% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.52% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.28% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.31% | 98.95% |
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 | 162815952 |
| LOTUS | LTS0143091 |
| wikiData | Q104201591 |