Monocillin IV
| Internal ID | 2f1f5342-296d-4701-9231-4676df3e3563 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R,6E)-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/C18H22O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5,10-12,20-21H,2,4,6-9H2,1H3/b5-3+/t12-/m1/s1 |
| InChI Key | WSBASKMWDAUNEI-OGOUPESXSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C18H22O5 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| Microlactone, 14c |
| CHEMBL470883 |
| BDBM68255 |
| (8E,11R)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),8,15,17-tetraene-3,13-dione |
| (4R,6E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione |
| 1H-2-Benzoxacyclotetradecin-1,11(12H)-dione, 3,4,7,8,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (3R,5E)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9246 | 92.46% |
| Caco-2 | + | 0.5488 | 54.88% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6504 | 65.04% |
| OATP2B1 inhibitior | - | 0.7228 | 72.28% |
| OATP1B1 inhibitior | + | 0.8781 | 87.81% |
| OATP1B3 inhibitior | + | 0.9648 | 96.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5555 | 55.55% |
| P-glycoprotein inhibitior | - | 0.7237 | 72.37% |
| P-glycoprotein substrate | - | 0.9133 | 91.33% |
| CYP3A4 substrate | + | 0.5586 | 55.86% |
| CYP2C9 substrate | + | 0.5795 | 57.95% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | + | 0.6627 | 66.27% |
| CYP2C9 inhibition | - | 0.7309 | 73.09% |
| CYP2C19 inhibition | - | 0.6772 | 67.72% |
| CYP2D6 inhibition | - | 0.8792 | 87.92% |
| CYP1A2 inhibition | + | 0.6194 | 61.94% |
| CYP2C8 inhibition | - | 0.6289 | 62.89% |
| CYP inhibitory promiscuity | - | 0.8958 | 89.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9254 | 92.54% |
| Carcinogenicity (trinary) | Non-required | 0.6744 | 67.44% |
| Eye corrosion | - | 0.9634 | 96.34% |
| Eye irritation | - | 0.5921 | 59.21% |
| Skin irritation | - | 0.6334 | 63.34% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6694 | 66.94% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7546 | 75.46% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7650 | 76.50% |
| Acute Oral Toxicity (c) | III | 0.4064 | 40.64% |
| Estrogen receptor binding | + | 0.7557 | 75.57% |
| Androgen receptor binding | + | 0.6735 | 67.35% |
| Thyroid receptor binding | - | 0.6766 | 67.66% |
| Glucocorticoid receptor binding | + | 0.6802 | 68.02% |
| Aromatase binding | + | 0.5970 | 59.70% |
| PPAR gamma | + | 0.7473 | 74.73% |
| Honey bee toxicity | - | 0.8903 | 89.03% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9792 | 97.92% |
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 | 98.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.71% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.15% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.53% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.70% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.51% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.50% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.91% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.87% | 94.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.41% | 95.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.47% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.42% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.32% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.69% | 99.23% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.49% | 80.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.26% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.65% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.44% | 99.17% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.32% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.06% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5275906 |
| LOTUS | LTS0229173 |
| wikiData | Q75070033 |