5-[(5-Formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methoxymethyl]-4-methoxy-6-oxo-2-prop-1-enylpyran-3-carbaldehyde
| Internal ID | f3c9cb3c-149f-4184-9d25-3726d5879213 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5-[(5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methoxymethyl]-4-methoxy-6-oxo-2-prop-1-enylpyran-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O9/c1-5-7-17-13(9-23)19(27-3)15(21(25)30-17)11-29-12-16-20(28-4)14(10-24)18(8-6-2)31-22(16)26/h5-10H,11-12H2,1-4H3 |
| InChI Key | JVZZGVWFZOLMKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O9 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5-[(5-Formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methoxymethyl]-4-methoxy-6-oxo-2-prop-1-enylpyran-3-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/2dd2b160-85d8-11ee-8294-553c57457e31.jpg "2D Structure of 5-[(5-Formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methoxymethyl]-4-methoxy-6-oxo-2-prop-1-enylpyran-3-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9424 | 94.24% |
| Caco-2 | - | 0.5155 | 51.55% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7945 | 79.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8223 | 82.23% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9217 | 92.17% |
| P-glycoprotein inhibitior | + | 0.8185 | 81.85% |
| P-glycoprotein substrate | - | 0.8709 | 87.09% |
| CYP3A4 substrate | - | 0.5147 | 51.47% |
| CYP2C9 substrate | - | 0.6162 | 61.62% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7918 | 79.18% |
| CYP2C9 inhibition | - | 0.6516 | 65.16% |
| CYP2C19 inhibition | + | 0.5795 | 57.95% |
| CYP2D6 inhibition | - | 0.8886 | 88.86% |
| CYP1A2 inhibition | - | 0.6255 | 62.55% |
| CYP2C8 inhibition | - | 0.8035 | 80.35% |
| CYP inhibitory promiscuity | + | 0.7255 | 72.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.5478 | 54.78% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8949 | 89.49% |
| Skin irritation | - | 0.8697 | 86.97% |
| Skin corrosion | - | 0.9746 | 97.46% |
| Ames mutagenesis | - | 0.5928 | 59.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8019 | 80.19% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7646 | 76.46% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5863 | 58.63% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6214 | 62.14% |
| Acute Oral Toxicity (c) | III | 0.6477 | 64.77% |
| Estrogen receptor binding | + | 0.8655 | 86.55% |
| Androgen receptor binding | + | 0.7485 | 74.85% |
| Thyroid receptor binding | + | 0.5497 | 54.97% |
| Glucocorticoid receptor binding | + | 0.8311 | 83.11% |
| Aromatase binding | - | 0.5319 | 53.19% |
| PPAR gamma | + | 0.7056 | 70.56% |
| Honey bee toxicity | - | 0.7796 | 77.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9676 | 96.76% |
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 | 95.60% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.73% | 98.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.48% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.13% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.34% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.78% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.62% | 94.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.40% | 86.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85122443 |
| LOTUS | LTS0102341 |
| wikiData | Q104169925 |