Xanthoquinodin A10
| Internal ID | 79bbd41d-305a-4922-813d-17ebae10142a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H26O12/c1-12-7-15-22(16(32)8-12)27(38)31(40)26(37)14-5-6-29(31,25(15)36)10-13-9-18-23(24(35)21(13)14)17(33)11-30(43-18,28(39)41-2)19-3-4-20(34)42-19/h5-9,14,19,25,32,35-36,40H,3-4,10-11H2,1-2H3/t14-,19-,25-,29+,30+,31-/m0/s1 |
| InChI Key | YGYBUOGEBPBGTN-AGCBZKJYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H26O12 |
| Molecular Weight | 590.50 g/mol |
| Exact Mass | 590.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate |
| Methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-((2S)-5-oxooxolan-2-yl)-6-oxahexacyclo(11.10.2.0,.0,.0,.0,)pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylic acid |
| methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-((2S)-5-oxooxolan-2-yl)-6-oxahexacyclo(11.10.2.01,15.03,12.05,10.017,22)pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate |
| Methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.0,.0,.0,.0,]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylic acid |
| RefChem:195161 |
| CHEBI:215704 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8868 | 88.68% |
| Caco-2 | - | 0.8588 | 85.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7931 | 79.31% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8250 | 82.50% |
| OATP1B3 inhibitior | + | 0.8622 | 86.22% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9547 | 95.47% |
| P-glycoprotein inhibitior | + | 0.7155 | 71.55% |
| P-glycoprotein substrate | + | 0.6255 | 62.55% |
| CYP3A4 substrate | + | 0.7201 | 72.01% |
| CYP2C9 substrate | - | 0.8133 | 81.33% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.7686 | 76.86% |
| CYP2C9 inhibition | - | 0.7640 | 76.40% |
| CYP2C19 inhibition | - | 0.7239 | 72.39% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | - | 0.7831 | 78.31% |
| CYP2C8 inhibition | + | 0.7362 | 73.62% |
| CYP inhibitory promiscuity | - | 0.7665 | 76.65% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4563 | 45.63% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9191 | 91.91% |
| Skin irritation | - | 0.7693 | 76.93% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | + | 0.5402 | 54.02% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4695 | 46.95% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8644 | 86.44% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6442 | 64.42% |
| Acute Oral Toxicity (c) | I | 0.4428 | 44.28% |
| Estrogen receptor binding | + | 0.8438 | 84.38% |
| Androgen receptor binding | + | 0.7598 | 75.98% |
| Thyroid receptor binding | + | 0.5754 | 57.54% |
| Glucocorticoid receptor binding | + | 0.7896 | 78.96% |
| Aromatase binding | + | 0.6828 | 68.28% |
| PPAR gamma | + | 0.6780 | 67.80% |
| Honey bee toxicity | - | 0.7310 | 73.10% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 | 99.81% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.66% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.44% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.04% | 94.45% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 96.36% | 91.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.05% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.56% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.76% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.61% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.42% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.24% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.55% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.32% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.08% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.81% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.88% | 94.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 84.98% | 98.44% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.51% | 92.88% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.17% | 92.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.02% | 96.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.95% | 91.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.08% | 91.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.06% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.71% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.24% | 99.15% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 80.12% | 83.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590962 |
| LOTUS | LTS0104483 |
| wikiData | Q105348308 |