2-(3-Methyl-10-oxo-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl)pent-2-enal
| Internal ID | 4205812c-3125-4024-93fe-09846c69d66e |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 2-(3-methyl-10-oxo-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl)pent-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O5/c1-4-6-12(9-20)15-11-22-18(21)14-8-16-13(7-5-2)10-23-19(16,3)24-17(14)15/h5-7,9,11,13,16H,4,8,10H2,1-3H3 |
| InChI Key | XCCRIMCUROIIKJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-(3-Methyl-10-oxo-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl)pent-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/2ed75c80-81cb-11ee-84bb-c348df75832d.jpg "2D Structure of 2-(3-Methyl-10-oxo-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl)pent-2-enal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.6285 | 62.85% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8039 | 80.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8487 | 84.87% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7764 | 77.64% |
| P-glycoprotein inhibitior | + | 0.5979 | 59.79% |
| P-glycoprotein substrate | - | 0.5646 | 56.46% |
| CYP3A4 substrate | + | 0.6150 | 61.50% |
| CYP2C9 substrate | + | 0.6248 | 62.48% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | + | 0.6324 | 63.24% |
| CYP2C9 inhibition | + | 0.6899 | 68.99% |
| CYP2C19 inhibition | + | 0.7710 | 77.10% |
| CYP2D6 inhibition | - | 0.8563 | 85.63% |
| CYP1A2 inhibition | + | 0.7441 | 74.41% |
| CYP2C8 inhibition | + | 0.4714 | 47.14% |
| CYP inhibitory promiscuity | + | 0.7548 | 75.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6422 | 64.22% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9315 | 93.15% |
| Skin irritation | - | 0.7211 | 72.11% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7785 | 77.85% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5209 | 52.09% |
| skin sensitisation | - | 0.7040 | 70.40% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5622 | 56.22% |
| Acute Oral Toxicity (c) | III | 0.4763 | 47.63% |
| Estrogen receptor binding | + | 0.8759 | 87.59% |
| Androgen receptor binding | + | 0.6459 | 64.59% |
| Thyroid receptor binding | - | 0.6199 | 61.99% |
| Glucocorticoid receptor binding | + | 0.7515 | 75.15% |
| Aromatase binding | + | 0.5821 | 58.21% |
| PPAR gamma | + | 0.6802 | 68.02% |
| Honey bee toxicity | - | 0.7250 | 72.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.42% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.13% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.77% | 94.73% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.99% | 80.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.32% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.04% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.82% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.25% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.73% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.60% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.58% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.50% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.76% | 93.00% |
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 | 163066005 |
| LOTUS | LTS0246388 |
| wikiData | Q105130328 |