Xanthoquinodin A4
| Internal ID | d25d64b1-6eb8-4e42-8eb1-e6938f9138be |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | methyl (1R,7R,13S,23S)-11,16,18,23-tetrahydroxy-20-methyl-9,14-dioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H26O11/c1-12-7-15-22(16(32)8-12)27(37)24-25(35)14-5-6-30(24,28(15)38)10-13-9-18-23(26(36)21(13)14)17(33)11-31(42-18,29(39)40-2)19-3-4-20(34)41-19/h5-9,14,19,28,32,36-38H,3-4,10-11H2,1-2H3/t14-,19-,28-,30-,31+/m0/s1 |
| InChI Key | LRVOEWAKHKWLAP-QUIWDRBMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H26O11 |
| Molecular Weight | 574.50 g/mol |
| Exact Mass | 574.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| CHEMBL2333566 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9540 | 95.40% |
| Caco-2 | - | 0.8622 | 86.22% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8514 | 85.14% |
| OATP2B1 inhibitior | - | 0.7188 | 71.88% |
| OATP1B1 inhibitior | + | 0.8379 | 83.79% |
| OATP1B3 inhibitior | + | 0.8868 | 88.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.8988 | 89.88% |
| P-glycoprotein inhibitior | + | 0.6978 | 69.78% |
| P-glycoprotein substrate | + | 0.6310 | 63.10% |
| CYP3A4 substrate | + | 0.7195 | 71.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.8134 | 81.34% |
| CYP2C9 inhibition | - | 0.6592 | 65.92% |
| CYP2C19 inhibition | - | 0.6883 | 68.83% |
| CYP2D6 inhibition | - | 0.8531 | 85.31% |
| CYP1A2 inhibition | - | 0.6781 | 67.81% |
| CYP2C8 inhibition | + | 0.7064 | 70.64% |
| CYP inhibitory promiscuity | - | 0.6455 | 64.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4543 | 45.43% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9235 | 92.35% |
| Skin irritation | - | 0.7581 | 75.81% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.5028 | 50.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4776 | 47.76% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8343 | 83.43% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6411 | 64.11% |
| Acute Oral Toxicity (c) | II | 0.3954 | 39.54% |
| Estrogen receptor binding | + | 0.8364 | 83.64% |
| Androgen receptor binding | + | 0.7375 | 73.75% |
| Thyroid receptor binding | + | 0.5637 | 56.37% |
| Glucocorticoid receptor binding | + | 0.8225 | 82.25% |
| Aromatase binding | + | 0.6595 | 65.95% |
| PPAR gamma | + | 0.6542 | 65.42% |
| Honey bee toxicity | - | 0.7426 | 74.26% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 99.73% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.29% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.06% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.40% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.70% | 99.23% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 92.50% | 91.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.30% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.10% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.39% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.43% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.09% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.07% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.91% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.21% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.02% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.91% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.47% | 99.15% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.55% | 91.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.79% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.48% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.25% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.39% | 91.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.36% | 96.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.20% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71665784 |
| LOTUS | LTS0261968 |
| wikiData | Q105156357 |