(E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
| Internal ID | bfe2d5fe-0dcd-4072-ae9d-72b1088c770a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids |
| IUPAC Name | (E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O5/c1-3-4-5-6-7-8-13-11-14(19)16-18(23-16,15(13)20)10-9-12(2)17(21)22/h7-9,11,15-16,20H,3-6,10H2,1-2H3,(H,21,22)/b8-7+,12-9+/t15-,16+,18-/m0/s1 |
| InChI Key | GOKUWFBEIWEHHF-YICCVNQVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H24O5 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9ae63ed0-862a-11ee-9ae1-91033e5e626f.jpg "2D Structure of (E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9378 | 93.78% |
| Caco-2 | - | 0.5543 | 55.43% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7224 | 72.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7202 | 72.02% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7391 | 73.91% |
| BSEP inhibitior | - | 0.4915 | 49.15% |
| P-glycoprotein inhibitior | - | 0.8396 | 83.96% |
| P-glycoprotein substrate | - | 0.6665 | 66.65% |
| CYP3A4 substrate | + | 0.5512 | 55.12% |
| CYP2C9 substrate | - | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8864 | 88.64% |
| CYP3A4 inhibition | - | 0.5398 | 53.98% |
| CYP2C9 inhibition | - | 0.7821 | 78.21% |
| CYP2C19 inhibition | - | 0.7414 | 74.14% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | - | 0.7584 | 75.84% |
| CYP2C8 inhibition | - | 0.6514 | 65.14% |
| CYP inhibitory promiscuity | - | 0.9140 | 91.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9515 | 95.15% |
| Carcinogenicity (trinary) | Non-required | 0.5888 | 58.88% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.5410 | 54.10% |
| Skin corrosion | - | 0.8933 | 89.33% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5490 | 54.90% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7321 | 73.21% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7516 | 75.16% |
| Acute Oral Toxicity (c) | III | 0.4469 | 44.69% |
| Estrogen receptor binding | + | 0.8176 | 81.76% |
| Androgen receptor binding | + | 0.5555 | 55.55% |
| Thyroid receptor binding | + | 0.6365 | 63.65% |
| Glucocorticoid receptor binding | + | 0.7153 | 71.53% |
| Aromatase binding | - | 0.5453 | 54.53% |
| PPAR gamma | + | 0.7153 | 71.53% |
| Honey bee toxicity | - | 0.9566 | 95.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6960 | 69.60% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 98.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.22% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.20% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.84% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.58% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.18% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.74% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.16% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.16% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.73% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.38% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.40% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.11% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.06% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.20% | 96.00% |
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 | 139583266 |
| LOTUS | LTS0060476 |
| wikiData | Q105014134 |