Pochonin A
| Internal ID | c75de70d-bcf7-4d1c-8895-2fbbf8a4bdfa |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (4S,6R,8R,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2,4,8-9,14-15,21-22H,3,5-7H2,1H3/b4-2+/t9-,14+,15+/m0/s1 |
| InChI Key | WUSYBKJSCTYKMV-UUEMPHROSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H19ClO6 |
| Molecular Weight | 366.80 g/mol |
| Exact Mass | 366.0870160 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| SCHEMBL869073 |
| CHEMBL512064 |
| WUSYBKJSCTYKMV-UUEMPHROSA-N |
| BDBM50378021 |
| (4S,6R,8R,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione |
| 2H-Oxireno[e][2]benzoxacyclotetradecin-6,12(3H,7H)-dione, 8-chloro-1a,14,15,15a-tetrahydro-9,11-dihydroxy-14-methyl-, (1aR,14S,15aR)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9305 | 93.05% |
| Caco-2 | - | 0.5848 | 58.48% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7023 | 70.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5756 | 57.56% |
| P-glycoprotein inhibitior | - | 0.7262 | 72.62% |
| P-glycoprotein substrate | - | 0.7482 | 74.82% |
| CYP3A4 substrate | + | 0.6185 | 61.85% |
| CYP2C9 substrate | - | 0.8045 | 80.45% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | + | 0.5120 | 51.20% |
| CYP2C9 inhibition | - | 0.6681 | 66.81% |
| CYP2C19 inhibition | - | 0.7426 | 74.26% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | - | 0.5920 | 59.20% |
| CYP2C8 inhibition | - | 0.6639 | 66.39% |
| CYP inhibitory promiscuity | - | 0.8682 | 86.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7844 | 78.44% |
| Carcinogenicity (trinary) | Danger | 0.4946 | 49.46% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | - | 0.7056 | 70.56% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6516 | 65.16% |
| Micronuclear | - | 0.6226 | 62.26% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7315 | 73.15% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6725 | 67.25% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6424 | 64.24% |
| Acute Oral Toxicity (c) | III | 0.3632 | 36.32% |
| Estrogen receptor binding | + | 0.7692 | 76.92% |
| Androgen receptor binding | + | 0.7001 | 70.01% |
| Thyroid receptor binding | - | 0.6078 | 60.78% |
| Glucocorticoid receptor binding | + | 0.8633 | 86.33% |
| Aromatase binding | + | 0.7522 | 75.22% |
| PPAR gamma | + | 0.6949 | 69.49% |
| Honey bee toxicity | - | 0.8745 | 87.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 99.33% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.29% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.71% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.37% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.13% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.75% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.59% | 96.77% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.47% | 95.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.61% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 85.87% | 91.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.78% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.27% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.89% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.79% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.74% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.92% | 93.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.37% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.24% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6478909 |
| LOTUS | LTS0025009 |
| wikiData | Q105313280 |