methyl (Z,7E)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
| Internal ID | fc310821-5d22-43ad-bb32-529031515dc1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives |
| IUPAC Name | methyl (Z,7E)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate |
| SMILES (Canonical) | CCCCCC=CCC1(C=C(C(=O)C1=CC=CCCCC(=O)OC)Cl)OC(=O)C |
| SMILES (Isomeric) | CCCCC/C=C\C[C@]\1(C=C(C(=O)/C1=C/C=C\CCCC(=O)OC)Cl)OC(=O)C |
| InChI | InChI=1S/C23H31ClO5/c1-4-5-6-7-10-13-16-23(29-18(2)25)17-20(24)22(27)19(23)14-11-8-9-12-15-21(26)28-3/h8,10-11,13-14,17H,4-7,9,12,15-16H2,1-3H3/b11-8-,13-10-,19-14-/t23-/m1/s1 |
| InChI Key | BNXCVOWNZJJUQP-IZWGEONWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31ClO5 |
| Molecular Weight | 422.90 g/mol |
| Exact Mass | 422.1860018 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of methyl (Z,7E)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3e5b3540-8740-11ee-8c8f-573cda9b5c7d.jpg "2D Structure of methyl (Z,7E)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.5296 | 52.96% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7396 | 73.96% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.6951 | 69.51% |
| OATP1B3 inhibitior | + | 0.9021 | 90.21% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9569 | 95.69% |
| P-glycoprotein inhibitior | + | 0.8015 | 80.15% |
| P-glycoprotein substrate | - | 0.5124 | 51.24% |
| CYP3A4 substrate | + | 0.6388 | 63.88% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8961 | 89.61% |
| CYP3A4 inhibition | - | 0.9002 | 90.02% |
| CYP2C9 inhibition | - | 0.7106 | 71.06% |
| CYP2C19 inhibition | - | 0.7283 | 72.83% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.8350 | 83.50% |
| CYP2C8 inhibition | + | 0.5906 | 59.06% |
| CYP inhibitory promiscuity | - | 0.8872 | 88.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7175 | 71.75% |
| Carcinogenicity (trinary) | Non-required | 0.5857 | 58.57% |
| Eye corrosion | - | 0.9758 | 97.58% |
| Eye irritation | - | 0.9473 | 94.73% |
| Skin irritation | - | 0.6247 | 62.47% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3758 | 37.58% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7920 | 79.20% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6683 | 66.83% |
| Acute Oral Toxicity (c) | III | 0.4956 | 49.56% |
| Estrogen receptor binding | - | 0.5869 | 58.69% |
| Androgen receptor binding | + | 0.5212 | 52.12% |
| Thyroid receptor binding | + | 0.5328 | 53.28% |
| Glucocorticoid receptor binding | + | 0.7523 | 75.23% |
| Aromatase binding | + | 0.6178 | 61.78% |
| PPAR gamma | - | 0.4845 | 48.45% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7353 | 73.53% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 98.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.75% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.91% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.77% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.20% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.89% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.42% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.59% | 96.90% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.28% | 89.63% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.38% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.09% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.72% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.25% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.78% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.51% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.30% | 97.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.30% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11750582 |
| LOTUS | LTS0138955 |
| wikiData | Q104939080 |