N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-8-methyldeca-2,4,6-trienamide
| Internal ID | ffb8d479-10a5-49bc-b7a9-7aaf1118b95a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-8-methyldeca-2,4,6-trienamide |
| SMILES (Canonical) | CCC(C)C=CC=CC=CC(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O |
| SMILES (Isomeric) | CCC(C)C=CC=CC=CC(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O |
| InChI | InChI=1S/C29H32N2O7/c1-3-19(2)12-8-4-5-9-13-23(34)30-20-18-29(37,28-27(38-28)26(20)36)17-11-7-6-10-14-24(35)31-25-21(32)15-16-22(25)33/h4-14,17-19,27-28,32,37H,3,15-16H2,1-2H3,(H,30,34)(H,31,35) |
| InChI Key | OTILGUINRVYYKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32N2O7 |
| Molecular Weight | 520.60 g/mol |
| Exact Mass | 520.22095136 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-8-methyldeca-2,4,6-trienamide](https://plantaedb.com/storage/docs/compounds/2023/11/12c4ef70-7f27-11ee-915a-095b170d9582.jpg "2D Structure of N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-8-methyldeca-2,4,6-trienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5472 | 54.72% |
| Caco-2 | - | 0.8342 | 83.42% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5958 | 59.58% |
| OATP2B1 inhibitior | - | 0.5737 | 57.37% |
| OATP1B1 inhibitior | + | 0.8497 | 84.97% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | + | 0.9385 | 93.85% |
| P-glycoprotein inhibitior | + | 0.7515 | 75.15% |
| P-glycoprotein substrate | - | 0.5162 | 51.62% |
| CYP3A4 substrate | + | 0.6554 | 65.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.7271 | 72.71% |
| CYP2C9 inhibition | - | 0.7786 | 77.86% |
| CYP2C19 inhibition | - | 0.7454 | 74.54% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | - | 0.8421 | 84.21% |
| CYP2C8 inhibition | + | 0.4913 | 49.13% |
| CYP inhibitory promiscuity | - | 0.8070 | 80.70% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5967 | 59.67% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9416 | 94.16% |
| Skin irritation | - | 0.7507 | 75.07% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7659 | 76.59% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6266 | 62.66% |
| skin sensitisation | - | 0.8259 | 82.59% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6220 | 62.20% |
| Acute Oral Toxicity (c) | III | 0.5321 | 53.21% |
| Estrogen receptor binding | + | 0.7827 | 78.27% |
| Androgen receptor binding | + | 0.7156 | 71.56% |
| Thyroid receptor binding | + | 0.6041 | 60.41% |
| Glucocorticoid receptor binding | + | 0.7068 | 70.68% |
| Aromatase binding | - | 0.5145 | 51.45% |
| PPAR gamma | + | 0.7159 | 71.59% |
| Honey bee toxicity | - | 0.8203 | 82.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4208 | 42.08% |
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 | 98.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.93% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.94% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.07% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.57% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.96% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.34% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.73% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.72% | 99.23% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.84% | 80.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.25% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.09% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162998679 |
| LOTUS | LTS0265977 |
| wikiData | Q104193723 |