13-Hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
| Internal ID | 25ff4be1-a904-489a-80f9-bcaad8c35f45 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H14O8/c1-7-4-11(24-3)9(5-20)16-12(7)19(23)27-15-8(2)14(21)13-10(17(15)26-16)6-25-18(13)22/h4-5,21H,6H2,1-3H3 |
| InChI Key | RWGDJPIBGCVKFH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H14O8 |
| Molecular Weight | 370.30 g/mol |
| Exact Mass | 370.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 13-Hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/738d6250-8724-11ee-a60b-1ff77d21d5cf.jpg "2D Structure of 13-Hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9568 | 95.68% |
| Caco-2 | + | 0.8056 | 80.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7166 | 71.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8168 | 81.68% |
| OATP1B3 inhibitior | + | 0.8069 | 80.69% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5243 | 52.43% |
| P-glycoprotein inhibitior | - | 0.6989 | 69.89% |
| P-glycoprotein substrate | - | 0.8286 | 82.86% |
| CYP3A4 substrate | + | 0.5338 | 53.38% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.6156 | 61.56% |
| CYP2C9 inhibition | + | 0.7774 | 77.74% |
| CYP2C19 inhibition | + | 0.5256 | 52.56% |
| CYP2D6 inhibition | - | 0.8576 | 85.76% |
| CYP1A2 inhibition | - | 0.6899 | 68.99% |
| CYP2C8 inhibition | + | 0.5429 | 54.29% |
| CYP inhibitory promiscuity | - | 0.5570 | 55.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4593 | 45.93% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | + | 0.7129 | 71.29% |
| Skin irritation | - | 0.8091 | 80.91% |
| Skin corrosion | - | 0.9681 | 96.81% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6773 | 67.73% |
| Micronuclear | + | 0.7474 | 74.74% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7899 | 78.99% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6077 | 60.77% |
| Acute Oral Toxicity (c) | II | 0.5131 | 51.31% |
| Estrogen receptor binding | + | 0.8232 | 82.32% |
| Androgen receptor binding | + | 0.6313 | 63.13% |
| Thyroid receptor binding | - | 0.6991 | 69.91% |
| Glucocorticoid receptor binding | + | 0.7091 | 70.91% |
| Aromatase binding | - | 0.4830 | 48.30% |
| PPAR gamma | + | 0.7120 | 71.20% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.71% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.28% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 97.08% | 98.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.93% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.34% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.00% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.52% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.53% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.99% | 96.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.79% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.25% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.75% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.66% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.00% | 96.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.98% | 82.38% |
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 | 163082771 |
| LOTUS | LTS0022423 |
| wikiData | Q105246498 |