4-Acetylaplykurodin B
| Internal ID | 3e6d9f35-d6d9-45fa-ba0f-1f8f11e6542b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1R,2R,4S,8R,9S,12R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-6-oxo-5-oxatricyclo[6.3.1.04,12]dodecan-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-13(2)7-6-8-14(3)17-12-19-21-16(11-20(24)26-19)18(25-15(4)23)9-10-22(17,21)5/h7,14,16-19,21H,6,8-12H2,1-5H3/t14-,16+,17-,18+,19+,21+,22-/m1/s1 |
| InChI Key | RIEMONVULWSQQO-QTKMSAHMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| RefChem:912290 |
| 142780-49-2 |
| CHEMBL479154 |
| [(1R,2R,4S,8R,9S,12R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-6-oxo-5-oxatricyclo[6.3.1.04,12]dodecan-9-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.7219 | 72.19% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7768 | 77.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8173 | 81.73% |
| OATP1B3 inhibitior | - | 0.2259 | 22.59% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8700 | 87.00% |
| P-glycoprotein inhibitior | + | 0.6783 | 67.83% |
| P-glycoprotein substrate | - | 0.6271 | 62.71% |
| CYP3A4 substrate | + | 0.6956 | 69.56% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.6585 | 65.85% |
| CYP2C9 inhibition | - | 0.8758 | 87.58% |
| CYP2C19 inhibition | - | 0.8584 | 85.84% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.8735 | 87.35% |
| CYP2C8 inhibition | - | 0.7967 | 79.67% |
| CYP inhibitory promiscuity | - | 0.7470 | 74.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7095 | 70.95% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | - | 0.5175 | 51.75% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7044 | 70.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7540 | 75.40% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5644 | 56.44% |
| skin sensitisation | - | 0.6875 | 68.75% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5147 | 51.47% |
| Acute Oral Toxicity (c) | III | 0.7006 | 70.06% |
| Estrogen receptor binding | + | 0.7967 | 79.67% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5718 | 57.18% |
| Glucocorticoid receptor binding | + | 0.6968 | 69.68% |
| Aromatase binding | - | 0.5269 | 52.69% |
| PPAR gamma | + | 0.5429 | 54.29% |
| Honey bee toxicity | - | 0.7328 | 73.28% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.06% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.83% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.98% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.66% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.50% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.47% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.13% | 90.08% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.36% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.87% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.24% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.72% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.65% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.52% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.97% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.54% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.47% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.62% | 95.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.67% | 98.03% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.38% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.34% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.99% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.45% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.42% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.33% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.79% | 94.33% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.10% | 95.92% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.74% | 95.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.67% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23428104 |
| LOTUS | LTS0225306 |
| wikiData | Q105236792 |