C-2'-decoumaroyl-aloeresin G
| Internal ID | 33e08e09-8cf7-4260-b4ba-8347014fb1ba |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 7-methoxy-5-methyl-2-[(E)-prop-1-enyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O8/c1-4-5-10-7-11(22)14-9(2)6-12(26-3)15(19(14)27-10)20-18(25)17(24)16(23)13(8-21)28-20/h4-7,13,16-18,20-21,23-25H,8H2,1-3H3/b5-4+/t13-,16-,17+,18-,20+/m1/s1 |
| InChI Key | MLEBNHHZBNKVMI-VBCQJRRHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O8 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEBI:65730 |
| 2-(E)-Propenyl-7-methoxy-8-C-beta-D-glucopyranosyl-5-methyl-chromone |
| (1S)-1,5-anhydro-1-{7-methoxy-5-methyl-4-oxo-2-[(1E)-prop-1-en-1-yl]-4H-chromen-8-yl}-D-glucitol |
| 7-methoxy-5-methyl-2-[(E)-prop-1-enyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| (1S)-1,5-anhydro-1-(7-methoxy-5-methyl-4-oxo-2-((1E)-prop-1-en-1-yl)-4H-chromen-8-yl)-D-glucitol |
| 7-methoxy-5-methyl-2-((E)-prop-1-enyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one |
| RefChem:122477 |
| 1059182-21-6 |
| C-2 inverted exclamation marka-Decoumaroylaloeresin G |
| orb1941971 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7432 | 74.32% |
| Caco-2 | - | 0.6481 | 64.81% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5579 | 55.79% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8499 | 84.99% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5892 | 58.92% |
| P-glycoprotein inhibitior | - | 0.5541 | 55.41% |
| P-glycoprotein substrate | - | 0.7235 | 72.35% |
| CYP3A4 substrate | + | 0.5736 | 57.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8313 | 83.13% |
| CYP3A4 inhibition | - | 0.7828 | 78.28% |
| CYP2C9 inhibition | - | 0.8913 | 89.13% |
| CYP2C19 inhibition | - | 0.8481 | 84.81% |
| CYP2D6 inhibition | - | 0.8999 | 89.99% |
| CYP1A2 inhibition | - | 0.8142 | 81.42% |
| CYP2C8 inhibition | - | 0.6380 | 63.80% |
| CYP inhibitory promiscuity | - | 0.5439 | 54.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7050 | 70.50% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | - | 0.8220 | 82.20% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | + | 0.6181 | 61.81% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3787 | 37.87% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8966 | 89.66% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7420 | 74.20% |
| Acute Oral Toxicity (c) | III | 0.5938 | 59.38% |
| Estrogen receptor binding | + | 0.6930 | 69.30% |
| Androgen receptor binding | + | 0.7004 | 70.04% |
| Thyroid receptor binding | - | 0.5217 | 52.17% |
| Glucocorticoid receptor binding | + | 0.7056 | 70.56% |
| Aromatase binding | + | 0.5279 | 52.79% |
| PPAR gamma | + | 0.6440 | 64.40% |
| Honey bee toxicity | - | 0.7442 | 74.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8105 | 81.05% |
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 | 98.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.69% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.49% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.36% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.16% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.38% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.38% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.69% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.50% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.39% | 96.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.53% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.29% | 96.09% |
| PubChem | 70697807 |
| NPASS | NPC226211 |
| LOTUS | LTS0032099 |
| wikiData | Q27134214 |