Aloeresin G
| Internal ID | 54a39974-04a1-4b13-8721-f6a862cb5161 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-[(E)-prop-1-enyl]chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC=CC1=CC(=O)C2=C(O1)C(=C(C=C2C)OC)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O |
| SMILES (Isomeric) | C/C=C/C1=CC(=O)C2=C(O1)C(=C(C=C2C)OC)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O |
| InChI | InChI=1S/C29H30O10/c1-4-5-18-13-19(32)23-15(2)12-20(36-3)24(27(23)37-18)28-29(26(35)25(34)21(14-30)38-28)39-22(33)11-8-16-6-9-17(31)10-7-16/h4-13,21,25-26,28-31,34-35H,14H2,1-3H3/b5-4+,11-8+/t21-,25-,26+,28+,29-/m1/s1 |
| InChI Key | GNJGAHVOVZSAER-YKNVIJTPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H30O10 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| 287486-23-1 |
| orb2277519 |
| HY-N11994 |
| CS-0890418 |
| H50851 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4722 | 47.22% |
| Caco-2 | - | 0.8004 | 80.04% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5111 | 51.11% |
| OATP2B1 inhibitior | - | 0.7096 | 70.96% |
| OATP1B1 inhibitior | + | 0.8159 | 81.59% |
| OATP1B3 inhibitior | + | 0.9646 | 96.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9663 | 96.63% |
| P-glycoprotein inhibitior | + | 0.8276 | 82.76% |
| P-glycoprotein substrate | + | 0.5202 | 52.02% |
| CYP3A4 substrate | + | 0.6634 | 66.34% |
| CYP2C9 substrate | - | 0.8088 | 80.88% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.8880 | 88.80% |
| CYP2C9 inhibition | - | 0.9076 | 90.76% |
| CYP2C19 inhibition | - | 0.9386 | 93.86% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.9340 | 93.40% |
| CYP2C8 inhibition | + | 0.7383 | 73.83% |
| CYP inhibitory promiscuity | - | 0.7845 | 78.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6643 | 66.43% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9208 | 92.08% |
| Skin irritation | - | 0.8377 | 83.77% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.5318 | 53.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9103 | 91.03% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.9136 | 91.36% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8985 | 89.85% |
| Acute Oral Toxicity (c) | III | 0.5771 | 57.71% |
| Estrogen receptor binding | + | 0.7679 | 76.79% |
| Androgen receptor binding | + | 0.7982 | 79.82% |
| Thyroid receptor binding | + | 0.5375 | 53.75% |
| Glucocorticoid receptor binding | + | 0.7380 | 73.80% |
| Aromatase binding | - | 0.5930 | 59.30% |
| PPAR gamma | + | 0.7399 | 73.99% |
| Honey bee toxicity | - | 0.7246 | 72.46% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9167 | 91.67% |
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 | 99.40% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.33% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.74% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.27% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.56% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.22% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.44% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 90.34% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.26% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.71% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.68% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.41% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.39% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.04% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.58% | 97.36% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.90% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.46% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.77% | 90.00% |