4'-hydroxymonocillin IV
| Internal ID | 71eba731-4ecf-4302-b67c-80fe78c36d09 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R,6E,10R)-10,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O6/c1-11-5-3-2-4-6-13(19)9-14(20)7-12-8-15(21)10-16(22)17(12)18(23)24-11/h2-3,8,10-11,13,19,21-22H,4-7,9H2,1H3/b3-2+/t11-,13-/m1/s1 |
| InChI Key | BOOGYPBXHOLWJD-FTYDKLPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H22O6 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL4206598 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9534 | 95.34% |
| Caco-2 | - | 0.6287 | 62.87% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7323 | 73.23% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | - | 0.7145 | 71.45% |
| P-glycoprotein inhibitior | - | 0.7429 | 74.29% |
| P-glycoprotein substrate | - | 0.8076 | 80.76% |
| CYP3A4 substrate | + | 0.6004 | 60.04% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | + | 0.5780 | 57.80% |
| CYP2C9 inhibition | - | 0.8848 | 88.48% |
| CYP2C19 inhibition | - | 0.7692 | 76.92% |
| CYP2D6 inhibition | - | 0.8871 | 88.71% |
| CYP1A2 inhibition | + | 0.5119 | 51.19% |
| CYP2C8 inhibition | - | 0.6509 | 65.09% |
| CYP inhibitory promiscuity | - | 0.9563 | 95.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.6562 | 65.62% |
| Eye corrosion | - | 0.9741 | 97.41% |
| Eye irritation | - | 0.7716 | 77.16% |
| Skin irritation | - | 0.6511 | 65.11% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7696 | 76.96% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4856 | 48.56% |
| Acute Oral Toxicity (c) | III | 0.4202 | 42.02% |
| Estrogen receptor binding | + | 0.7441 | 74.41% |
| Androgen receptor binding | + | 0.7327 | 73.27% |
| Thyroid receptor binding | - | 0.7364 | 73.64% |
| Glucocorticoid receptor binding | + | 0.7034 | 70.34% |
| Aromatase binding | + | 0.5469 | 54.69% |
| PPAR gamma | + | 0.7794 | 77.94% |
| Honey bee toxicity | - | 0.8692 | 86.92% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 | 98.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.68% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.79% | 95.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.69% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.65% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.86% | 97.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.31% | 96.12% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.86% | 93.99% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.79% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.40% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.72% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.55% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.06% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.50% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.04% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.63% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.35% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.14% | 96.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.61% | 80.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.20% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589761 |
| LOTUS | LTS0108345 |
| wikiData | Q104939337 |