Eiseniachloride A
| Internal ID | 737dacfc-7c92-4a59-85c2-69c0e36358cb |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2S,9Z,12Z,14S,15R,16R)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one |
| SMILES (Canonical) | CCC1C2CC(C(C2C=CCC=CCCCCC(=O)O1)O)Cl |
| SMILES (Isomeric) | CC[C@H]1[C@@H]2C[C@H]([C@@H]([C@H]2/C=C\C/C=C\CCCCC(=O)O1)O)Cl |
| InChI | InChI=1S/C18H27ClO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h3-4,8,10,13-16,18,21H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15+,16-,18+/m0/s1 |
| InChI Key | ZUMREQQVIGWVIM-ZZIRVTTQSA-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) | 46.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL505007 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.6167 | 61.67% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5483 | 54.83% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8519 | 85.19% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4736 | 47.36% |
| P-glycoprotein inhibitior | - | 0.7442 | 74.42% |
| P-glycoprotein substrate | - | 0.8339 | 83.39% |
| CYP3A4 substrate | + | 0.5673 | 56.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.8095 | 80.95% |
| CYP2C9 inhibition | - | 0.8098 | 80.98% |
| CYP2C19 inhibition | - | 0.7481 | 74.81% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.7526 | 75.26% |
| CYP2C8 inhibition | - | 0.7988 | 79.88% |
| CYP inhibitory promiscuity | - | 0.8727 | 87.27% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8495 | 84.95% |
| Carcinogenicity (trinary) | Non-required | 0.4727 | 47.27% |
| Eye corrosion | - | 0.9570 | 95.70% |
| Eye irritation | - | 0.9768 | 97.68% |
| Skin irritation | - | 0.6945 | 69.45% |
| Skin corrosion | - | 0.8852 | 88.52% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4328 | 43.28% |
| Micronuclear | - | 0.8526 | 85.26% |
| Hepatotoxicity | + | 0.5982 | 59.82% |
| skin sensitisation | - | 0.6391 | 63.91% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8103 | 81.03% |
| Acute Oral Toxicity (c) | III | 0.5520 | 55.20% |
| Estrogen receptor binding | + | 0.6122 | 61.22% |
| Androgen receptor binding | - | 0.7818 | 78.18% |
| Thyroid receptor binding | + | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | - | 0.6116 | 61.16% |
| Aromatase binding | - | 0.7626 | 76.26% |
| PPAR gamma | + | 0.5373 | 53.73% |
| Honey bee toxicity | - | 0.7773 | 77.73% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9569 | 95.69% |
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 | 95.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.20% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.02% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.86% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.31% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.26% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.89% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.69% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.48% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.96% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.50% | 95.93% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.32% | 98.46% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.02% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 643680 |
| LOTUS | LTS0224676 |
| wikiData | Q105383828 |