Pochonin J
| Internal ID | cef956c3-774c-49bb-880b-ed5ed810188a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,13R,15S,16R)-7,9,16-trihydroxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-triene-3,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O7/c1-9-4-16-14(21)3-2-13(25-16)7-11(19)5-10-6-12(20)8-15(22)17(10)18(23)24-9/h6,8-9,13-14,16,20-22H,2-5,7H2,1H3/t9-,13-,14-,16+/m1/s1 |
| InChI Key | IZYRYRLSUIPQLP-OLUKKTBOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O7 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8112 | 81.12% |
| Caco-2 | - | 0.5625 | 56.25% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7529 | 75.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8440 | 84.40% |
| OATP1B3 inhibitior | + | 0.9074 | 90.74% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | - | 0.8608 | 86.08% |
| P-glycoprotein inhibitior | - | 0.8306 | 83.06% |
| P-glycoprotein substrate | - | 0.7088 | 70.88% |
| CYP3A4 substrate | + | 0.6239 | 62.39% |
| CYP2C9 substrate | + | 0.8122 | 81.22% |
| CYP2D6 substrate | - | 0.8481 | 84.81% |
| CYP3A4 inhibition | - | 0.8225 | 82.25% |
| CYP2C9 inhibition | - | 0.8867 | 88.67% |
| CYP2C19 inhibition | - | 0.7927 | 79.27% |
| CYP2D6 inhibition | - | 0.8745 | 87.45% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6100 | 61.00% |
| CYP inhibitory promiscuity | - | 0.9783 | 97.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6395 | 63.95% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8037 | 80.37% |
| Skin irritation | - | 0.7083 | 70.83% |
| Skin corrosion | - | 0.9149 | 91.49% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6906 | 69.06% |
| skin sensitisation | - | 0.8583 | 85.83% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7055 | 70.55% |
| Acute Oral Toxicity (c) | III | 0.5795 | 57.95% |
| Estrogen receptor binding | + | 0.6178 | 61.78% |
| Androgen receptor binding | + | 0.6429 | 64.29% |
| Thyroid receptor binding | - | 0.6922 | 69.22% |
| Glucocorticoid receptor binding | + | 0.7827 | 78.27% |
| Aromatase binding | - | 0.5335 | 53.35% |
| PPAR gamma | + | 0.5632 | 56.32% |
| Honey bee toxicity | - | 0.8163 | 81.63% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8975 | 89.75% |
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 | 98.70% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.39% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.28% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.44% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.00% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.44% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.66% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.72% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.32% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.68% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.26% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.73% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.72% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.18% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.74% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.46% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 95.89% |
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 | 102035232 |
| LOTUS | LTS0164753 |
| wikiData | Q77490087 |