N-[3-chloro-2,5-dihydroxy-4-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]phenyl]-2,4,6-trimethyldeca-2,4-dienamide
| Internal ID | ddcb4141-f3db-47c0-8764-a9dbc07feb57 |
| Taxonomy | Benzenoids > Phenols > 1,4-dihydroxy-2-halobenzenoids |
| IUPAC Name | N-[3-chloro-2,5-dihydroxy-4-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]phenyl]-2,4,6-trimethyldeca-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H37ClN2O6/c1-5-6-11-19(2)16-20(3)17-21(4)31(40)33-23-18-26(37)22(28(32)30(23)39)12-9-7-8-10-13-27(38)34-29-24(35)14-15-25(29)36/h7-10,12-13,16-19,35,37,39H,5-6,11,14-15H2,1-4H3,(H,33,40)(H,34,38) |
| InChI Key | ZFIDLGUORHJAKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H37ClN2O6 |
| Molecular Weight | 569.10 g/mol |
| Exact Mass | 568.2340146 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of N-[3-chloro-2,5-dihydroxy-4-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]phenyl]-2,4,6-trimethyldeca-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/e9c24830-855c-11ee-b777-1532add34030.jpg "2D Structure of N-[3-chloro-2,5-dihydroxy-4-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]phenyl]-2,4,6-trimethyldeca-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9202 | 92.02% |
| Caco-2 | - | 0.8535 | 85.35% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8464 | 84.64% |
| OATP2B1 inhibitior | + | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8492 | 84.92% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | + | 0.9603 | 96.03% |
| P-glycoprotein inhibitior | + | 0.7633 | 76.33% |
| P-glycoprotein substrate | + | 0.6490 | 64.90% |
| CYP3A4 substrate | + | 0.6915 | 69.15% |
| CYP2C9 substrate | - | 0.7920 | 79.20% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | - | 0.5351 | 53.51% |
| CYP2C9 inhibition | - | 0.6451 | 64.51% |
| CYP2C19 inhibition | - | 0.5507 | 55.07% |
| CYP2D6 inhibition | - | 0.8708 | 87.08% |
| CYP1A2 inhibition | - | 0.6596 | 65.96% |
| CYP2C8 inhibition | + | 0.6403 | 64.03% |
| CYP inhibitory promiscuity | + | 0.5963 | 59.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7849 | 78.49% |
| Carcinogenicity (trinary) | Non-required | 0.5878 | 58.78% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.7833 | 78.33% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7895 | 78.95% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8231 | 82.31% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5155 | 51.55% |
| Acute Oral Toxicity (c) | III | 0.6124 | 61.24% |
| Estrogen receptor binding | + | 0.7533 | 75.33% |
| Androgen receptor binding | + | 0.8589 | 85.89% |
| Thyroid receptor binding | + | 0.5762 | 57.62% |
| Glucocorticoid receptor binding | + | 0.7250 | 72.50% |
| Aromatase binding | + | 0.5702 | 57.02% |
| PPAR gamma | + | 0.7229 | 72.29% |
| Honey bee toxicity | - | 0.8544 | 85.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.35% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.25% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.13% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.99% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.66% | 99.17% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.63% | 96.12% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.41% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.92% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.51% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.58% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.34% | 89.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.34% | 92.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.11% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.29% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.11% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72778752 |
| LOTUS | LTS0146083 |
| wikiData | Q104202352 |