egregiachloride A
| Internal ID | b5a9bfaf-4346-41ee-8a9c-92e8069101ff |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (6Z,9Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]deca-6,9-dienoic acid |
| SMILES (Canonical) | CCC(C1CC2C(C1C=CCC=CCCCCC(=O)O)O2)Cl |
| SMILES (Isomeric) | CC[C@@H]([C@@H]1C[C@H]2[C@@H]([C@H]1/C=C\C/C=C\CCCCC(=O)O)O2)Cl |
| InChI | InChI=1S/C18H27ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3,(H,20,21)/b4-3-,10-8-/t13-,14+,15-,16-,18+/m0/s1 |
| InChI Key | BUSAMCWWFKPNGV-SOVGUPCDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H27ClO3 |
| Molecular Weight | 326.90 g/mol |
| Exact Mass | 326.1648724 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| 19,20-dinor-12R,13S-epoxy,16S-chloro-6Z,9Z-prostadienoic acid cyclo-[11S,15R] |
| CHEMBL466580 |
| CHEBI:180452 |
| LMFA03120052 |
| (6Z,9Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]deca-6,9-dienoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.5701 | 57.01% |
| Blood Brain Barrier | + | 0.6021 | 60.21% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6261 | 62.61% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.7016 | 70.16% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4751 | 47.51% |
| P-glycoprotein inhibitior | - | 0.7350 | 73.50% |
| P-glycoprotein substrate | - | 0.7521 | 75.21% |
| CYP3A4 substrate | + | 0.5587 | 55.87% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.8168 | 81.68% |
| CYP2C9 inhibition | - | 0.7881 | 78.81% |
| CYP2C19 inhibition | - | 0.7334 | 73.34% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.7865 | 78.65% |
| CYP2C8 inhibition | - | 0.7547 | 75.47% |
| CYP inhibitory promiscuity | - | 0.9198 | 91.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7856 | 78.56% |
| Carcinogenicity (trinary) | Non-required | 0.6120 | 61.20% |
| Eye corrosion | - | 0.9545 | 95.45% |
| Eye irritation | - | 0.9194 | 91.94% |
| Skin irritation | - | 0.6413 | 64.13% |
| Skin corrosion | - | 0.8218 | 82.18% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7753 | 77.53% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6233 | 62.33% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5821 | 58.21% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8375 | 83.75% |
| Acute Oral Toxicity (c) | III | 0.6119 | 61.19% |
| Estrogen receptor binding | + | 0.7019 | 70.19% |
| Androgen receptor binding | - | 0.8234 | 82.34% |
| Thyroid receptor binding | + | 0.5375 | 53.75% |
| Glucocorticoid receptor binding | + | 0.7064 | 70.64% |
| Aromatase binding | - | 0.5619 | 56.19% |
| PPAR gamma | + | 0.6041 | 60.41% |
| Honey bee toxicity | - | 0.9177 | 91.77% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9054 | 90.54% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.07% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.55% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.99% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.42% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.70% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.89% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.07% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.80% | 97.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.76% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.57% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.21% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.78% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.06% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.75% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.75% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.60% | 96.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.56% | 98.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.05% | 94.73% |
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 | 44566926 |
| LOTUS | LTS0006319 |
| wikiData | Q76614153 |