Pochonin D
| Internal ID | 7775d565-e544-4c14-bf96-e5cf07fe8022 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R,6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione |
| SMILES (Canonical) | CC1CC=CCCC=CC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@@H]1C/C=C/CC/C=C/C(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1 |
| InChI | InChI=1S/C18H19ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5-6,8,10-11,21-22H,2,4,7,9H2,1H3/b5-3+,8-6+/t11-/m1/s1 |
| InChI Key | FJVQHTGEXYKKBS-CJRGTMQESA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C18H19ClO5 |
| Molecular Weight | 350.80 g/mol |
| Exact Mass | 350.0921014 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL526127 |
| SCHEMBL4513578 |
| BDBM50265817 |
| (4R,6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione |
| 544712-82-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9340 | 93.40% |
| Caco-2 | - | 0.5882 | 58.82% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6873 | 68.73% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6336 | 63.36% |
| P-glycoprotein inhibitior | - | 0.7397 | 73.97% |
| P-glycoprotein substrate | - | 0.8500 | 85.00% |
| CYP3A4 substrate | + | 0.5908 | 59.08% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | + | 0.5662 | 56.62% |
| CYP2C9 inhibition | - | 0.6422 | 64.22% |
| CYP2C19 inhibition | - | 0.7557 | 75.57% |
| CYP2D6 inhibition | - | 0.8818 | 88.18% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8202 | 82.02% |
| CYP inhibitory promiscuity | - | 0.8377 | 83.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7667 | 76.67% |
| Carcinogenicity (trinary) | Non-required | 0.4650 | 46.50% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | - | 0.6829 | 68.29% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4089 | 40.89% |
| Micronuclear | - | 0.7026 | 70.26% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7167 | 71.67% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6836 | 68.36% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5769 | 57.69% |
| Acute Oral Toxicity (c) | III | 0.3119 | 31.19% |
| Estrogen receptor binding | + | 0.8271 | 82.71% |
| Androgen receptor binding | + | 0.6544 | 65.44% |
| Thyroid receptor binding | - | 0.5432 | 54.32% |
| Glucocorticoid receptor binding | + | 0.8233 | 82.33% |
| Aromatase binding | + | 0.5936 | 59.36% |
| PPAR gamma | + | 0.8369 | 83.69% |
| Honey bee toxicity | - | 0.8880 | 88.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 99.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.63% | 96.77% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.88% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.02% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.80% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.66% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.33% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.25% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.12% | 95.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.67% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.42% | 86.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.78% | 80.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.06% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.74% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.35% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.10% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.78% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.71% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.36% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.21% | 99.15% |
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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| PubChem | 11405422 |
| LOTUS | LTS0194807 |
| wikiData | Q77377244 |