Monocillin VII
| Internal ID | 4c968b0f-947b-40a8-9cc1-860358fa0bd7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R,9S)-9,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,10,13,15-pentaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O5/c1-10-4-2-3-5-12(17)7-6-11-8-13(18)9-14(19)15(11)16(20)21-10/h2-3,6-10,12,17-19H,4-5H2,1H3/t10-,12+/m1/s1 |
| InChI Key | AZMKCFOOYMQAIQ-PWSUYJOCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H18O5 |
| Molecular Weight | 290.31 g/mol |
| Exact Mass | 290.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEBI:206835 |
| (1R,13R,15S)-7,9-dihydroxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-5(10),6,8,16-tetraene-3,11-dione |
| (4R,9S)-9,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,10,13,15-pentaen-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | + | 0.5561 | 55.61% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4876 | 48.76% |
| OATP2B1 inhibitior | - | 0.7239 | 72.39% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8708 | 87.08% |
| P-glycoprotein inhibitior | - | 0.9014 | 90.14% |
| P-glycoprotein substrate | - | 0.7912 | 79.12% |
| CYP3A4 substrate | + | 0.5802 | 58.02% |
| CYP2C9 substrate | + | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8354 | 83.54% |
| CYP3A4 inhibition | + | 0.5966 | 59.66% |
| CYP2C9 inhibition | - | 0.8421 | 84.21% |
| CYP2C19 inhibition | - | 0.8101 | 81.01% |
| CYP2D6 inhibition | - | 0.9067 | 90.67% |
| CYP1A2 inhibition | - | 0.5703 | 57.03% |
| CYP2C8 inhibition | - | 0.7962 | 79.62% |
| CYP inhibitory promiscuity | - | 0.8575 | 85.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9130 | 91.30% |
| Carcinogenicity (trinary) | Non-required | 0.5719 | 57.19% |
| Eye corrosion | - | 0.9485 | 94.85% |
| Eye irritation | - | 0.6905 | 69.05% |
| Skin irritation | - | 0.5239 | 52.39% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5302 | 53.02% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6575 | 65.75% |
| skin sensitisation | + | 0.4867 | 48.67% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6338 | 63.38% |
| Acute Oral Toxicity (c) | III | 0.5497 | 54.97% |
| Estrogen receptor binding | + | 0.9233 | 92.33% |
| Androgen receptor binding | + | 0.6763 | 67.63% |
| Thyroid receptor binding | - | 0.5800 | 58.00% |
| Glucocorticoid receptor binding | + | 0.7238 | 72.38% |
| Aromatase binding | + | 0.7087 | 70.87% |
| PPAR gamma | + | 0.6909 | 69.09% |
| Honey bee toxicity | - | 0.9170 | 91.70% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9474 | 94.74% |
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 | 98.20% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.31% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.09% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.93% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.96% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.68% | 94.73% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 87.36% | 96.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.59% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.19% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.87% | 90.71% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.19% | 91.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.17% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.95% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.25% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.67% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.96% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.45% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.24% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682746 |
| LOTUS | LTS0063264 |
| wikiData | Q104921791 |