Monorden E
| Internal ID | 78e070ad-6d7d-4d1b-aaac-62707fb1406e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (6Z)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3- |
| InChI Key | MAIXLHSZNVDUIV-HYXAFXHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21ClO5 |
| Molecular Weight | 352.80 g/mol |
| Exact Mass | 352.1077515 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9340 | 93.40% |
| Caco-2 | - | 0.5398 | 53.98% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6873 | 68.73% |
| OATP2B1 inhibitior | - | 0.7220 | 72.20% |
| OATP1B1 inhibitior | + | 0.8794 | 87.94% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5728 | 57.28% |
| P-glycoprotein inhibitior | - | 0.6989 | 69.89% |
| P-glycoprotein substrate | - | 0.8762 | 87.62% |
| CYP3A4 substrate | + | 0.5961 | 59.61% |
| CYP2C9 substrate | + | 0.5816 | 58.16% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | + | 0.5662 | 56.62% |
| CYP2C9 inhibition | - | 0.6422 | 64.22% |
| CYP2C19 inhibition | - | 0.7557 | 75.57% |
| CYP2D6 inhibition | - | 0.8818 | 88.18% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6862 | 68.62% |
| CYP inhibitory promiscuity | - | 0.8377 | 83.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7667 | 76.67% |
| Carcinogenicity (trinary) | Non-required | 0.4650 | 46.50% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.7949 | 79.49% |
| Skin irritation | - | 0.6829 | 68.29% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4015 | 40.15% |
| Micronuclear | - | 0.7026 | 70.26% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7167 | 71.67% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6836 | 68.36% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8121 | 81.21% |
| Acute Oral Toxicity (c) | III | 0.3119 | 31.19% |
| Estrogen receptor binding | + | 0.7999 | 79.99% |
| Androgen receptor binding | + | 0.6625 | 66.25% |
| Thyroid receptor binding | - | 0.5432 | 54.32% |
| Glucocorticoid receptor binding | + | 0.8743 | 87.43% |
| Aromatase binding | + | 0.6349 | 63.49% |
| PPAR gamma | + | 0.8277 | 82.77% |
| Honey bee toxicity | - | 0.8581 | 85.81% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 99.49% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.19% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.67% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.78% | 96.77% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.71% | 95.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.56% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.72% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.81% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.08% | 94.45% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.89% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.57% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.73% | 96.21% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.64% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.33% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.93% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.26% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.39% | 90.71% |
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 | 101242494 |
| LOTUS | LTS0062764 |
| wikiData | Q105160367 |