Xanthoquinodin B3
| Internal ID | 6f5737d6-c587-450e-9f93-c3e0fb86b014 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | methyl (1R,9R,13S)-5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-[(2S)-5-oxooxolan-2-yl]-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaene-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H24O11/c1-12-7-15-22(16(32)8-12)26(37)24-25(36)14-5-6-30(24,28(15)38)10-13-9-17(33)23-18(34)11-31(29(39)40-2,42-27(23)21(13)14)19-3-4-20(35)41-19/h5-9,14,19,32-33,37H,3-4,10-11H2,1-2H3/t14-,19-,30-,31+/m0/s1 |
| InChI Key | MPTAKQJKPBVWCN-CLEZSSNSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H24O11 |
| Molecular Weight | 572.50 g/mol |
| Exact Mass | 572.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| Methyl (1R,9R,13S)-5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-[(2S)-5-oxooxolan-2-yl]-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaene-9-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9413 | 94.13% |
| Caco-2 | - | 0.8553 | 85.53% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8585 | 85.85% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8373 | 83.73% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9319 | 93.19% |
| P-glycoprotein inhibitior | + | 0.8022 | 80.22% |
| P-glycoprotein substrate | + | 0.5843 | 58.43% |
| CYP3A4 substrate | + | 0.7153 | 71.53% |
| CYP2C9 substrate | - | 0.8162 | 81.62% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.6988 | 69.88% |
| CYP2C9 inhibition | - | 0.6694 | 66.94% |
| CYP2C19 inhibition | - | 0.7018 | 70.18% |
| CYP2D6 inhibition | - | 0.8427 | 84.27% |
| CYP1A2 inhibition | - | 0.6894 | 68.94% |
| CYP2C8 inhibition | + | 0.6960 | 69.60% |
| CYP inhibitory promiscuity | - | 0.5480 | 54.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4907 | 49.07% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9207 | 92.07% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4733 | 47.33% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8325 | 83.25% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6162 | 61.62% |
| Acute Oral Toxicity (c) | I | 0.3869 | 38.69% |
| Estrogen receptor binding | + | 0.8420 | 84.20% |
| Androgen receptor binding | + | 0.7516 | 75.16% |
| Thyroid receptor binding | + | 0.5379 | 53.79% |
| Glucocorticoid receptor binding | + | 0.8562 | 85.62% |
| Aromatase binding | + | 0.6483 | 64.83% |
| PPAR gamma | + | 0.7298 | 72.98% |
| Honey bee toxicity | - | 0.7560 | 75.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 98.92% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.25% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 93.16% | 91.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.30% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.57% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 91.50% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.32% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.89% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.00% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.58% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.26% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.07% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.81% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.48% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.39% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.19% | 93.04% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 86.16% | 96.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.76% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.06% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.90% | 97.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.71% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.06% | 97.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.98% | 99.15% |
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 | 10816917 |
| LOTUS | LTS0227595 |
| wikiData | Q105169730 |