(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
| Internal ID | a713ff5c-f6a8-444b-86dc-19c438d5668d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids |
| IUPAC Name | (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O7/c1-4-5-6-7-8-9-15-16(12-27-14(3)22)17(23)19-21(28-19,18(15)24)11-10-13(2)20(25)26/h8-10,17,19,23H,4-7,11-12H2,1-3H3,(H,25,26)/b9-8+,13-10+/t17-,19-,21+/m1/s1 |
| InChI Key | FUWUXINGPGJNLY-XCWDVTCQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O7 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| CHEBI:218094 |
| (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid |
![2D Structure of (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ef41f230-801c-11ee-bda8-21859fedfa29.jpg "2D Structure of (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9476 | 94.76% |
| Caco-2 | - | 0.6940 | 69.40% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7861 | 78.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7864 | 78.64% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7026 | 70.26% |
| BSEP inhibitior | + | 0.7006 | 70.06% |
| P-glycoprotein inhibitior | - | 0.4745 | 47.45% |
| P-glycoprotein substrate | - | 0.6566 | 65.66% |
| CYP3A4 substrate | + | 0.6225 | 62.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8927 | 89.27% |
| CYP3A4 inhibition | - | 0.5584 | 55.84% |
| CYP2C9 inhibition | - | 0.6248 | 62.48% |
| CYP2C19 inhibition | - | 0.7292 | 72.92% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.7292 | 72.92% |
| CYP2C8 inhibition | + | 0.5608 | 56.08% |
| CYP inhibitory promiscuity | - | 0.8558 | 85.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6011 | 60.11% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9313 | 93.13% |
| Skin irritation | - | 0.6058 | 60.58% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6295 | 62.95% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5407 | 54.07% |
| skin sensitisation | - | 0.8278 | 82.78% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7059 | 70.59% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5650 | 56.50% |
| Acute Oral Toxicity (c) | III | 0.5037 | 50.37% |
| Estrogen receptor binding | + | 0.6984 | 69.84% |
| Androgen receptor binding | - | 0.5091 | 50.91% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7325 | 73.25% |
| Aromatase binding | + | 0.5207 | 52.07% |
| PPAR gamma | + | 0.6042 | 60.42% |
| Honey bee toxicity | - | 0.8693 | 86.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6760 | 67.60% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.24% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.02% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.61% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.03% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.60% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.01% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.74% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.23% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.29% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.29% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.75% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.75% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.36% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.15% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.52% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.50% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25195250 |
| LOTUS | LTS0240383 |
| wikiData | Q105002115 |