(2E,4E)-N-[(1S,2S,2'R,3'S,6S)-4-chloro-2'-hydroxy-5-oxospiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
| Internal ID | 5c67222e-13f9-4d7c-a20e-295a04750cde |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (2E,4E)-N-[(1S,2S,2'R,3'S,6S)-4-chloro-2'-hydroxy-5-oxospiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32ClNO5/c1-4-5-6-7-8-14(2)11-15(3)9-10-18(26)25-17-13-23(30-22(17)28)12-16(24)19(27)20-21(23)29-20/h9-12,14,17,20-22,28H,4-8,13H2,1-3H3,(H,25,26)/b10-9+,15-11+/t14?,17-,20+,21-,22+,23+/m0/s1 |
| InChI Key | JXZMSDXQKQMWKD-IPANMSLJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32ClNO5 |
| Molecular Weight | 438.00 g/mol |
| Exact Mass | 437.1969008 g/mol |
| Topological Polar Surface Area (TPSA) | 88.20 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2E,4E)-N-[(1S,2S,2'R,3'S,6S)-4-chloro-2'-hydroxy-5-oxospiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/a9732dc0-855f-11ee-99d1-a962a08099a5.jpg "2D Structure of (2E,4E)-N-[(1S,2S,2'R,3'S,6S)-4-chloro-2'-hydroxy-5-oxospiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9258 | 92.58% |
| Caco-2 | - | 0.7342 | 73.42% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6197 | 61.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | - | 0.5657 | 56.57% |
| P-glycoprotein inhibitior | - | 0.4450 | 44.50% |
| P-glycoprotein substrate | + | 0.6117 | 61.17% |
| CYP3A4 substrate | + | 0.6963 | 69.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.6802 | 68.02% |
| CYP2C9 inhibition | - | 0.7261 | 72.61% |
| CYP2C19 inhibition | - | 0.6773 | 67.73% |
| CYP2D6 inhibition | - | 0.8771 | 87.71% |
| CYP1A2 inhibition | - | 0.7569 | 75.69% |
| CYP2C8 inhibition | - | 0.5618 | 56.18% |
| CYP inhibitory promiscuity | - | 0.7508 | 75.08% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7744 | 77.44% |
| Carcinogenicity (trinary) | Danger | 0.4520 | 45.20% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9823 | 98.23% |
| Skin irritation | - | 0.7180 | 71.80% |
| Skin corrosion | - | 0.9091 | 90.91% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7209 | 72.09% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8198 | 81.98% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7130 | 71.30% |
| Acute Oral Toxicity (c) | III | 0.5333 | 53.33% |
| Estrogen receptor binding | + | 0.6048 | 60.48% |
| Androgen receptor binding | + | 0.6466 | 64.66% |
| Thyroid receptor binding | - | 0.5513 | 55.13% |
| Glucocorticoid receptor binding | + | 0.6276 | 62.76% |
| Aromatase binding | + | 0.5801 | 58.01% |
| PPAR gamma | + | 0.5665 | 56.65% |
| Honey bee toxicity | - | 0.8836 | 88.36% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6915 | 69.15% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 99.14% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.78% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.74% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.39% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.07% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.39% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.78% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.66% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.69% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.99% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.53% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.31% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.90% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.58% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.60% | 97.29% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.91% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.04% | 89.34% |
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 | 101942169 |
| LOTUS | LTS0147619 |
| wikiData | Q105136872 |