Berkchaetoazaphilone A
| Internal ID | 6368c80e-ec90-427d-bf25-399b86269641 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | CCCCCCCCCC(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)CC(C)O |
| SMILES (Isomeric) | CCCCCCCCCC(=O)[C@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)C[C@H](C)O |
| InChI | InChI=1S/C25H34O6/c1-4-5-6-7-8-9-10-11-20(27)22-23-19-15-30-18(12-16(2)26)13-17(19)14-21(28)25(23,3)31-24(22)29/h13-16,22-23,26H,4-12H2,1-3H3/t16-,22-,23-,25-/m0/s1 |
| InChI Key | NOYCARDZFHRQBB-XNHCRPTKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H34O6 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| Berkchaetoazaphilone A |
| BDBM50142040 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.5512 | 55.12% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7495 | 74.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8059 | 80.59% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8410 | 84.10% |
| P-glycoprotein inhibitior | + | 0.6817 | 68.17% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6248 | 62.48% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8878 | 88.78% |
| CYP3A4 inhibition | + | 0.6098 | 60.98% |
| CYP2C9 inhibition | - | 0.9372 | 93.72% |
| CYP2C19 inhibition | - | 0.9428 | 94.28% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | - | 0.8974 | 89.74% |
| CYP2C8 inhibition | + | 0.4683 | 46.83% |
| CYP inhibitory promiscuity | - | 0.9485 | 94.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4420 | 44.20% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9494 | 94.94% |
| Skin irritation | + | 0.7343 | 73.43% |
| Skin corrosion | - | 0.8795 | 87.95% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5144 | 51.44% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5184 | 51.84% |
| skin sensitisation | - | 0.8558 | 85.58% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5830 | 58.30% |
| Acute Oral Toxicity (c) | III | 0.5066 | 50.66% |
| Estrogen receptor binding | + | 0.6418 | 64.18% |
| Androgen receptor binding | + | 0.6983 | 69.83% |
| Thyroid receptor binding | - | 0.5914 | 59.14% |
| Glucocorticoid receptor binding | + | 0.8226 | 82.26% |
| Aromatase binding | + | 0.6477 | 64.77% |
| PPAR gamma | + | 0.5622 | 56.22% |
| Honey bee toxicity | - | 0.9242 | 92.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5978 | 59.78% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 | 98.11% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.42% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.21% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.93% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.55% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.92% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.73% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.19% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.14% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.86% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.15% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.15% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.60% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.22% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.27% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.14% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.72% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.00% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127028674 |
| LOTUS | LTS0250085 |
| wikiData | Q75063829 |