Quaesitic acid
| Internal ID | 5bd5a652-9840-4b37-87b0-dfcfbba9ea5c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3COC(=O)C=CC(=O)O)O)C(=O)OC4O)C=O)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3COC(=O)/C=C/C(=O)O)O)C(=O)OC4O)C=O)O |
| InChI | InChI=1S/C22H14O13/c1-7-4-10(24)8(5-23)17-13(7)20(29)34-18-9(6-32-12(27)3-2-11(25)26)16(28)14-15(19(18)33-17)22(31)35-21(14)30/h2-5,22,24,28,31H,6H2,1H3,(H,25,26)/b3-2+ |
| InChI Key | WTTKLUBBGWMOHA-NSCUHMNNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H14O13 |
| Molecular Weight | 486.30 g/mol |
| Exact Mass | 486.04344050 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | - | 0.7874 | 78.74% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8138 | 81.38% |
| OATP2B1 inhibitior | - | 0.5741 | 57.41% |
| OATP1B1 inhibitior | - | 0.4412 | 44.12% |
| OATP1B3 inhibitior | + | 0.8602 | 86.02% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5453 | 54.53% |
| P-glycoprotein inhibitior | + | 0.5774 | 57.74% |
| P-glycoprotein substrate | - | 0.7064 | 70.64% |
| CYP3A4 substrate | + | 0.6183 | 61.83% |
| CYP2C9 substrate | - | 0.8043 | 80.43% |
| CYP2D6 substrate | - | 0.8852 | 88.52% |
| CYP3A4 inhibition | - | 0.7481 | 74.81% |
| CYP2C9 inhibition | + | 0.8390 | 83.90% |
| CYP2C19 inhibition | + | 0.7717 | 77.17% |
| CYP2D6 inhibition | - | 0.8871 | 88.71% |
| CYP1A2 inhibition | - | 0.6425 | 64.25% |
| CYP2C8 inhibition | + | 0.7478 | 74.78% |
| CYP inhibitory promiscuity | + | 0.6356 | 63.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.4752 | 47.52% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.7826 | 78.26% |
| Skin irritation | - | 0.7496 | 74.96% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4124 | 41.24% |
| Micronuclear | + | 0.7392 | 73.92% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.6816 | 68.16% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8383 | 83.83% |
| Acute Oral Toxicity (c) | III | 0.4961 | 49.61% |
| Estrogen receptor binding | + | 0.8577 | 85.77% |
| Androgen receptor binding | + | 0.7569 | 75.69% |
| Thyroid receptor binding | - | 0.5895 | 58.95% |
| Glucocorticoid receptor binding | + | 0.7413 | 74.13% |
| Aromatase binding | - | 0.5839 | 58.39% |
| PPAR gamma | - | 0.5064 | 50.64% |
| Honey bee toxicity | - | 0.8468 | 84.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.80% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.16% | 91.49% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.97% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.78% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.71% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.99% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.04% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.94% | 91.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.72% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.88% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.85% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.58% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.35% | 94.45% |
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 | 100950189 |
| LOTUS | LTS0234631 |
| wikiData | Q105312793 |