Egregiachloride C
| Internal ID | 2948f941-e39f-42b5-b611-26deccb8daa4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H29ClO3/c1-2-17(21)16-14-18-20(24-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)23/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-/t15-,16+,17-,18-,20+/m0/s1 |
| InChI Key | ZPCHFWGBCMRNFG-LUZGOERCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H29ClO3 |
| Molecular Weight | 352.90 g/mol |
| Exact Mass | 352.1805225 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| 14R,15S-epoxy,18S-chloro-5Z,8Z,11Z-prostatrienoic acid cyclo-[13S,17R] |
| CHEBI:187008 |
| LMFA03120054 |
| (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.6301 | 63.01% |
| Blood Brain Barrier | + | 0.6021 | 60.21% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6261 | 62.61% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.6855 | 68.55% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7649 | 76.49% |
| P-glycoprotein inhibitior | - | 0.5536 | 55.36% |
| P-glycoprotein substrate | - | 0.7601 | 76.01% |
| CYP3A4 substrate | + | 0.5642 | 56.42% |
| 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 | - | 0.7773 | 77.73% |
| 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 | - | 0.9598 | 95.98% |
| Skin irritation | - | 0.6413 | 64.13% |
| Skin corrosion | - | 0.8218 | 82.18% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7803 | 78.03% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6233 | 62.33% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5821 | 58.21% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8011 | 80.11% |
| Acute Oral Toxicity (c) | III | 0.6119 | 61.19% |
| Estrogen receptor binding | + | 0.7694 | 76.94% |
| Androgen receptor binding | - | 0.8313 | 83.13% |
| Thyroid receptor binding | + | 0.5512 | 55.12% |
| Glucocorticoid receptor binding | + | 0.5810 | 58.10% |
| Aromatase binding | - | 0.5309 | 53.09% |
| PPAR gamma | + | 0.7402 | 74.02% |
| Honey bee toxicity | - | 0.9166 | 91.66% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 | 97.18% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.22% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.58% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.08% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.80% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.13% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.38% | 96.61% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.23% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.57% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.34% | 97.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.78% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.48% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.06% | 91.19% |
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 | 56935885 |
| LOTUS | LTS0207050 |
| wikiData | Q76729355 |