2-[4-[(1Z,2E,4E,6E)-2,4,6-Trimethyl-7-(4-nitrophenyl)-2,4,6-heptatriene-1-ylidene]tetrahydrofuran-2alpha-yl]-3,5-dimethyl-6-methoxy-4H-pyran-4-one
| Internal ID | d72053e8-e8c9-4ba3-8ccd-8dcac818c2dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 2-methoxy-3,5-dimethyl-6-[(2S,4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene]oxolan-2-yl]pyran-4-one |
| SMILES (Canonical) | CC1=C(OC(=C(C1=O)C)OC)C2CC(=CC(=CC(=CC(=CC3=CC=C(C=C3)[N+](=O)[O-])C)C)C)CO2 |
| SMILES (Isomeric) | CC1=C(OC(=C(C1=O)C)OC)[C@@H]2C/C(=C/C(=C/C(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)/C)/C)/CO2 |
| InChI | InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-14,25H,15-16H2,1-6H3/b17-11+,18-13+,19-12+,23-14-/t25-/m0/s1 |
| InChI Key | IZICQJAGBLBAMJ-CRBNWRJMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H31NO6 |
| Molecular Weight | 477.50 g/mol |
| Exact Mass | 477.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 90.60 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| 2-[4-[(1Z,2E,4E,6E)-2,4,6-Trimethyl-7-(4-nitrophenyl)-2,4,6-heptatriene-1-ylidene]tetrahydrofuran-2alpha-yl]-3,5-dimethyl-6-methoxy-4H-pyran-4-one |
![2D Structure of 2-[4-[(1Z,2E,4E,6E)-2,4,6-Trimethyl-7-(4-nitrophenyl)-2,4,6-heptatriene-1-ylidene]tetrahydrofuran-2alpha-yl]-3,5-dimethyl-6-methoxy-4H-pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/5307c7c0-2436-11ee-abe1-bdea4243476d.jpg "2D Structure of 2-[4-[(1Z,2E,4E,6E)-2,4,6-Trimethyl-7-(4-nitrophenyl)-2,4,6-heptatriene-1-ylidene]tetrahydrofuran-2alpha-yl]-3,5-dimethyl-6-methoxy-4H-pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | - | 0.6889 | 68.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6293 | 62.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8553 | 85.53% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9871 | 98.71% |
| P-glycoprotein inhibitior | + | 0.9215 | 92.15% |
| P-glycoprotein substrate | - | 0.5850 | 58.50% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | + | 0.7586 | 75.86% |
| CYP2C9 inhibition | + | 0.5644 | 56.44% |
| CYP2C19 inhibition | + | 0.7873 | 78.73% |
| CYP2D6 inhibition | - | 0.8970 | 89.70% |
| CYP1A2 inhibition | + | 0.5198 | 51.98% |
| CYP2C8 inhibition | + | 0.5569 | 55.69% |
| CYP inhibitory promiscuity | + | 0.9015 | 90.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6828 | 68.28% |
| Carcinogenicity (trinary) | Non-required | 0.4187 | 41.87% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | - | 0.7926 | 79.26% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | + | 0.7830 | 78.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7280 | 72.80% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7427 | 74.27% |
| skin sensitisation | - | 0.8530 | 85.30% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5810 | 58.10% |
| Acute Oral Toxicity (c) | III | 0.5879 | 58.79% |
| Estrogen receptor binding | + | 0.8494 | 84.94% |
| Androgen receptor binding | + | 0.7619 | 76.19% |
| Thyroid receptor binding | + | 0.6941 | 69.41% |
| Glucocorticoid receptor binding | + | 0.8526 | 85.26% |
| Aromatase binding | + | 0.7123 | 71.23% |
| PPAR gamma | + | 0.7559 | 75.59% |
| Honey bee toxicity | - | 0.7240 | 72.40% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 99.66% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.64% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.11% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.54% | 92.88% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.56% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.46% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.32% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.14% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.77% | 89.00% |
| CHEMBL240 | Q12809 | HERG | 85.21% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.69% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.51% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.21% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.97% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.02% | 96.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.96% | 97.28% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.73% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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