(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2S,4S,5R,6S,7R,8R)-5-hydroxy-1,2,7-trimethyl-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
| Internal ID | 71033294-869f-4651-a440-ad12148dcc7f |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes |
| IUPAC Name | (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2S,4S,5R,6S,7R,8R)-5-hydroxy-1,2,7-trimethyl-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H29NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,16-19,24,26H,9H2,1-5H3,(H,23,27)/b7-6+,10-8+,15-13+/t11-,12-,16-,17-,18+,19+,21+,22+/m1/s1 |
| InChI Key | PPAGWZPNZAEPAJ-FMIPHWLDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H29NO7 |
| Molecular Weight | 419.50 g/mol |
| Exact Mass | 419.19440226 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2S,4S,5R,6S,7R,8R)-5-hydroxy-1,2,7-trimethyl-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/94613e00-8649-11ee-b440-29832fb5fc37.jpg "2D Structure of (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2S,4S,5R,6S,7R,8R)-5-hydroxy-1,2,7-trimethyl-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7638 | 76.38% |
| Caco-2 | - | 0.6385 | 63.85% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5019 | 50.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9055 | 90.55% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6659 | 66.59% |
| P-glycoprotein inhibitior | - | 0.5749 | 57.49% |
| P-glycoprotein substrate | + | 0.5294 | 52.94% |
| CYP3A4 substrate | + | 0.6346 | 63.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.9662 | 96.62% |
| CYP2C9 inhibition | - | 0.8586 | 85.86% |
| CYP2C19 inhibition | - | 0.8523 | 85.23% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.8627 | 86.27% |
| CYP2C8 inhibition | - | 0.6487 | 64.87% |
| CYP inhibitory promiscuity | - | 0.8275 | 82.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4562 | 45.62% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | - | 0.7526 | 75.26% |
| Skin corrosion | - | 0.9208 | 92.08% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3874 | 38.74% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.8235 | 82.35% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6581 | 65.81% |
| Acute Oral Toxicity (c) | III | 0.4269 | 42.69% |
| Estrogen receptor binding | + | 0.6467 | 64.67% |
| Androgen receptor binding | + | 0.6411 | 64.11% |
| Thyroid receptor binding | + | 0.6228 | 62.28% |
| Glucocorticoid receptor binding | + | 0.5957 | 59.57% |
| Aromatase binding | + | 0.5723 | 57.23% |
| PPAR gamma | + | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.7194 | 71.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6628 | 66.28% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.37% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.21% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.08% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.52% | 92.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.96% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.41% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.77% | 91.03% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 85.69% | 88.84% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.69% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.57% | 88.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.13% | 85.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.66% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.17% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.10% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.73% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.36% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.14% | 90.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.90% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.25% | 96.21% |
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 | 54734278 |
| LOTUS | LTS0140528 |
| wikiData | Q105212785 |