Querciformolide A
| Internal ID | 96109fd2-8832-45b7-a917-bf94e720dc4a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1R,3S,4R,7S,8R,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(CC3CCC(C(=O)CCC1(O2)C)(OC(=O)C3=C)C)O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@@]2([C@H](C[C@H]3CC[C@](C(=O)CC[C@]1(O2)C)(OC(=O)C3=C)C)O)C |
| InChI | InChI=1S/C22H32O7/c1-13-15-6-9-20(3,28-19(13)26)16(24)7-10-22(5)18(27-14(2)23)8-11-21(4,29-22)17(25)12-15/h15,17-18,25H,1,6-12H2,2-5H3/t15-,17+,18+,20-,21-,22-/m1/s1 |
| InChI Key | JSILRCIAUYHSMM-ZVNQDOHQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O7 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL490421 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9515 | 95.15% |
| Caco-2 | - | 0.5531 | 55.31% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7548 | 75.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8988 | 89.88% |
| OATP1B3 inhibitior | + | 0.8857 | 88.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7342 | 73.42% |
| BSEP inhibitior | + | 0.7161 | 71.61% |
| P-glycoprotein inhibitior | - | 0.4599 | 45.99% |
| P-glycoprotein substrate | - | 0.7478 | 74.78% |
| CYP3A4 substrate | + | 0.6866 | 68.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8887 | 88.87% |
| CYP3A4 inhibition | - | 0.7110 | 71.10% |
| CYP2C9 inhibition | - | 0.8515 | 85.15% |
| CYP2C19 inhibition | - | 0.8149 | 81.49% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.7153 | 71.53% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9822 | 98.22% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6867 | 68.67% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8263 | 82.63% |
| Skin irritation | + | 0.5284 | 52.84% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5983 | 59.83% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5541 | 55.41% |
| skin sensitisation | - | 0.7817 | 78.17% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.8126 | 81.26% |
| Acute Oral Toxicity (c) | III | 0.5160 | 51.60% |
| Estrogen receptor binding | + | 0.8534 | 85.34% |
| Androgen receptor binding | + | 0.6151 | 61.51% |
| Thyroid receptor binding | + | 0.5517 | 55.17% |
| Glucocorticoid receptor binding | + | 0.8539 | 85.39% |
| Aromatase binding | + | 0.7707 | 77.07% |
| PPAR gamma | - | 0.5178 | 51.78% |
| Honey bee toxicity | - | 0.7746 | 77.46% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
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 | 97.16% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.28% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.59% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.06% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.75% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.15% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.28% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.86% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.59% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.52% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.60% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.55% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.47% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.09% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.84% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.75% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.92% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.20% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.91% | 86.33% |
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 | 25137619 |
| LOTUS | LTS0092331 |
| wikiData | Q105134387 |