Dechloropochonin I
| Internal ID | 356f1954-c658-4e9b-8faa-467b9dc3e661 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (7R)-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O5/c1-10-6-11-4-2-3-5-14(11)15(20)8-12-7-13(19)9-16(21)17(12)18(22)23-10/h2-5,7,9-10,19,21H,6,8H2,1H3/t10-/m1/s1 |
| InChI Key | BMBJOTSBVCXPMP-SNVBAGLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H16O5 |
| Molecular Weight | 312.30 g/mol |
| Exact Mass | 312.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL4213915 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9196 | 91.96% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6728 | 67.28% |
| OATP2B1 inhibitior | - | 0.5878 | 58.78% |
| OATP1B1 inhibitior | + | 0.8561 | 85.61% |
| OATP1B3 inhibitior | + | 0.9638 | 96.38% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6928 | 69.28% |
| P-glycoprotein inhibitior | - | 0.9109 | 91.09% |
| P-glycoprotein substrate | - | 0.8160 | 81.60% |
| CYP3A4 substrate | + | 0.5593 | 55.93% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.6011 | 60.11% |
| CYP2C9 inhibition | + | 0.5117 | 51.17% |
| CYP2C19 inhibition | - | 0.8263 | 82.63% |
| CYP2D6 inhibition | - | 0.8522 | 85.22% |
| CYP1A2 inhibition | - | 0.5485 | 54.85% |
| CYP2C8 inhibition | - | 0.7673 | 76.73% |
| CYP inhibitory promiscuity | - | 0.8697 | 86.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9054 | 90.54% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | + | 0.5943 | 59.43% |
| Skin irritation | - | 0.6514 | 65.14% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5240 | 52.40% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8948 | 89.48% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6211 | 62.11% |
| Acute Oral Toxicity (c) | III | 0.3010 | 30.10% |
| Estrogen receptor binding | + | 0.7200 | 72.00% |
| Androgen receptor binding | + | 0.6814 | 68.14% |
| Thyroid receptor binding | - | 0.6558 | 65.58% |
| Glucocorticoid receptor binding | + | 0.6313 | 63.13% |
| Aromatase binding | - | 0.5261 | 52.61% |
| PPAR gamma | + | 0.5371 | 53.71% |
| Honey bee toxicity | - | 0.8816 | 88.16% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.78% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.57% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.67% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.96% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.07% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.41% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.72% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.33% | 95.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.25% | 96.21% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.17% | 85.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.84% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.26% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.98% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.06% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.75% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.22% | 96.12% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.04% | 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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| There are no matching plants. |
| PubChem | 139050664 |
| LOTUS | LTS0261269 |
| wikiData | Q104938307 |