Naquihexcin J
| Internal ID | 80eefe33-c8b5-4298-94d3-1c95a3973f3e |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides |
| IUPAC Name | (2R,3R,4R,5S,6S)-6-[2-[(1S,3S,4aS,10aR)-4a-[[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H42O19S/c1-15-38(52)32(48)24-19(6-4-8-21(24)40)30(46)36(38,13-17(56-15)10-11-55-35-28(45)26(43)27(44)29(58-35)34(50)51)59-37-14-18(12-23(42)54-3)57-16(2)39(37,53)33(49)25-20(31(37)47)7-5-9-22(25)41/h4-9,15-18,26-29,35,40-41,43-45,52-53H,10-14H2,1-3H3,(H,50,51)/t15-,16-,17-,18-,26+,27+,28-,29+,35-,36+,37+,38+,39+/m0/s1 |
| InChI Key | LCLNCYJYRZHLDP-MADLVQMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H42O19S |
| Molecular Weight | 846.80 g/mol |
| Exact Mass | 846.20410028 g/mol |
| Topological Polar Surface Area (TPSA) | 336.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.55 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| CHEMBL4592401 |
| (2R,3R,4R,5S,6S)-6-[2-[(1S,3S,4aS,10aR)-4a-[[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxo-ethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]ethoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5089 | 50.89% |
| Caco-2 | - | 0.8666 | 86.66% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6874 | 68.74% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8780 | 87.80% |
| OATP1B3 inhibitior | + | 0.8723 | 87.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8007 | 80.07% |
| P-glycoprotein inhibitior | + | 0.7457 | 74.57% |
| P-glycoprotein substrate | + | 0.6466 | 64.66% |
| CYP3A4 substrate | + | 0.7009 | 70.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | - | 0.8843 | 88.43% |
| CYP2C9 inhibition | - | 0.8860 | 88.60% |
| CYP2C19 inhibition | - | 0.7546 | 75.46% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.6929 | 69.29% |
| CYP2C8 inhibition | + | 0.7148 | 71.48% |
| CYP inhibitory promiscuity | - | 0.9050 | 90.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7206 | 72.06% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9099 | 90.99% |
| Skin irritation | - | 0.7999 | 79.99% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6997 | 69.97% |
| Micronuclear | - | 0.6441 | 64.41% |
| Hepatotoxicity | - | 0.6196 | 61.96% |
| skin sensitisation | - | 0.9050 | 90.50% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5903 | 59.03% |
| Acute Oral Toxicity (c) | III | 0.4892 | 48.92% |
| Estrogen receptor binding | + | 0.8483 | 84.83% |
| Androgen receptor binding | + | 0.7424 | 74.24% |
| Thyroid receptor binding | + | 0.5809 | 58.09% |
| Glucocorticoid receptor binding | + | 0.7272 | 72.72% |
| Aromatase binding | + | 0.6210 | 62.10% |
| PPAR gamma | + | 0.7831 | 78.31% |
| Honey bee toxicity | - | 0.8484 | 84.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 | 98.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.84% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.64% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.80% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.83% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.51% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.79% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.68% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.37% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.00% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 81.77% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.87% | 97.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.10% | 90.24% |
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 | 145721041 |
| LOTUS | LTS0142852 |
| wikiData | Q105149886 |