7-O-Methylaloesinol
| Internal ID | 6b685ce3-6067-4f04-bb64-d6e4a9a9fc22 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-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/C20H26O9/c1-8-4-12(27-3)15(20-18(26)17(25)16(24)13(7-21)29-20)19-14(8)11(23)6-10(28-19)5-9(2)22/h4,6,9,13,16-18,20-22,24-26H,5,7H2,1-3H3/t9-,13-,16-,17+,18-,20+/m1/s1 |
| InChI Key | RNWHJIWNYIOZFG-BEDFBCNSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H26O9 |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.45 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| 7-O-Methylaloeasinol |
| HY-N11892 |
| AKOS040736391 |
| CS-0889207 |
| 105317-69-9 |
| 8-c-beta-d-glucopyranosyl-2-[2-(r)-hydroxypropyl]-7-methoxy-5-methyl-4h-1-benzopyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7370 | 73.70% |
| Caco-2 | - | 0.6707 | 67.07% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5232 | 52.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7981 | 79.81% |
| P-glycoprotein inhibitior | - | 0.6498 | 64.98% |
| P-glycoprotein substrate | - | 0.7217 | 72.17% |
| CYP3A4 substrate | + | 0.5662 | 56.62% |
| CYP2C9 substrate | - | 0.6261 | 62.61% |
| CYP2D6 substrate | - | 0.8051 | 80.51% |
| CYP3A4 inhibition | - | 0.8289 | 82.89% |
| CYP2C9 inhibition | - | 0.9381 | 93.81% |
| CYP2C19 inhibition | - | 0.9218 | 92.18% |
| CYP2D6 inhibition | - | 0.9111 | 91.11% |
| CYP1A2 inhibition | - | 0.8039 | 80.39% |
| CYP2C8 inhibition | - | 0.7290 | 72.90% |
| CYP inhibitory promiscuity | - | 0.8732 | 87.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7041 | 70.41% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9457 | 94.57% |
| Skin irritation | - | 0.8289 | 82.89% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | + | 0.5718 | 57.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4948 | 49.48% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9118 | 91.18% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8142 | 81.42% |
| Acute Oral Toxicity (c) | III | 0.6694 | 66.94% |
| Estrogen receptor binding | + | 0.6951 | 69.51% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | - | 0.5258 | 52.58% |
| Glucocorticoid receptor binding | + | 0.7352 | 73.52% |
| Aromatase binding | + | 0.5774 | 57.74% |
| PPAR gamma | + | 0.6177 | 61.77% |
| Honey bee toxicity | - | 0.7779 | 77.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7129 | 71.29% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.60% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.38% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.21% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.27% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.22% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.96% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.44% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.43% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.00% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.36% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.75% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.66% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.62% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.36% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.31% | 90.71% |
| PubChem | 101602077 |
| LOTUS | LTS0189480 |
| wikiData | Q105241873 |