Berkchaetoazaphilone B
| Internal ID | 5c7c58e8-4dc3-4cdf-ae96-185dde33bd9c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,10R,13S)-13-decanoyl-5-[(2S)-2-hydroxypropyl]-10-methyl-4,11,14-trioxatetracyclo[8.4.0.01,13.02,7]tetradeca-2,5,7-triene-9,12-dione |
| SMILES (Canonical) | CCCCCCCCCC(=O)C12C(=O)OC3(C1(O2)C4=COC(=CC4=CC3=O)CC(C)O)C |
| SMILES (Isomeric) | CCCCCCCCCC(=O)[C@]12C(=O)O[C@@]3([C@]1(O2)C4=COC(=CC4=CC3=O)C[C@H](C)O)C |
| InChI | InChI=1S/C25H32O7/c1-4-5-6-7-8-9-10-11-20(27)24-22(29)31-23(3)21(28)14-17-13-18(12-16(2)26)30-15-19(17)25(23,24)32-24/h13-16,26H,4-12H2,1-3H3/t16-,23-,24-,25+/m0/s1 |
| InChI Key | YEGUZQUADBNQFP-NBQXJWNKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| Berkchaetoazaphilone B |
| BDBM50142072 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | - | 0.5353 | 53.53% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7389 | 73.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8004 | 80.04% |
| OATP1B3 inhibitior | + | 0.9595 | 95.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8189 | 81.89% |
| P-glycoprotein inhibitior | + | 0.6491 | 64.91% |
| P-glycoprotein substrate | + | 0.5164 | 51.64% |
| CYP3A4 substrate | + | 0.6165 | 61.65% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | + | 0.6659 | 66.59% |
| CYP2C9 inhibition | - | 0.9032 | 90.32% |
| CYP2C19 inhibition | - | 0.9257 | 92.57% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.8554 | 85.54% |
| CYP2C8 inhibition | + | 0.5509 | 55.09% |
| CYP inhibitory promiscuity | - | 0.9445 | 94.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4321 | 43.21% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9213 | 92.13% |
| Skin irritation | + | 0.6464 | 64.64% |
| Skin corrosion | - | 0.8861 | 88.61% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5883 | 58.83% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5569 | 55.69% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5771 | 57.71% |
| Acute Oral Toxicity (c) | III | 0.4980 | 49.80% |
| Estrogen receptor binding | + | 0.6729 | 67.29% |
| Androgen receptor binding | + | 0.7398 | 73.98% |
| Thyroid receptor binding | + | 0.5137 | 51.37% |
| Glucocorticoid receptor binding | + | 0.7621 | 76.21% |
| Aromatase binding | + | 0.7733 | 77.33% |
| PPAR gamma | + | 0.5972 | 59.72% |
| Honey bee toxicity | - | 0.9341 | 93.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6404 | 64.04% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 98.41% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.80% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.45% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.37% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.05% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.95% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.67% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.27% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.39% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.12% | 92.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.12% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.06% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.42% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.18% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.88% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.87% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.64% | 96.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.62% | 97.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.54% | 91.81% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.53% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.37% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127028675 |
| LOTUS | LTS0206707 |
| wikiData | Q77281193 |