8-c-glucosyl-(2'-O-cinnamoyl)-7-O-methylaloediol a
| Internal ID | e5d020db-5cfd-4ca8-9541-9545b992cb29 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2S,3S,4S,5R,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H32O12/c1-13-10-18(38-3)23(27-22(13)17(33)11-19(39-27)24(35)14(2)31)28-29(26(37)25(36)20(12-30)40-28)41-21(34)9-6-15-4-7-16(32)8-5-15/h4-11,14,20,24-26,28-32,35-37H,12H2,1-3H3/b9-6+/t14?,20-,24?,25+,26+,28+,29+/m1/s1 |
| InChI Key | BFTJAAJLSYAEAY-MOGOFHEMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H32O12 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4722 | 47.22% |
| Caco-2 | - | 0.8473 | 84.73% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5111 | 51.11% |
| OATP2B1 inhibitior | - | 0.8480 | 84.80% |
| OATP1B1 inhibitior | + | 0.8206 | 82.06% |
| OATP1B3 inhibitior | + | 0.9646 | 96.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8703 | 87.03% |
| P-glycoprotein inhibitior | + | 0.6795 | 67.95% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6561 | 65.61% |
| 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 | + | 0.6815 | 68.15% |
| CYP inhibitory promiscuity | - | 0.7845 | 78.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6643 | 66.43% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | - | 0.8377 | 83.77% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.5818 | 58.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8083 | 80.83% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.6717 | 67.17% |
| skin sensitisation | - | 0.9136 | 91.36% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9066 | 90.66% |
| Acute Oral Toxicity (c) | III | 0.5771 | 57.71% |
| Estrogen receptor binding | + | 0.8219 | 82.19% |
| Androgen receptor binding | + | 0.7596 | 75.96% |
| Thyroid receptor binding | + | 0.5646 | 56.46% |
| Glucocorticoid receptor binding | + | 0.7424 | 74.24% |
| Aromatase binding | - | 0.5295 | 52.95% |
| PPAR gamma | + | 0.7601 | 76.01% |
| Honey bee toxicity | - | 0.7396 | 73.96% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| 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 | 98.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.45% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.63% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.43% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.73% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.16% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.61% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 89.84% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.71% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.68% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.28% | 91.07% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.13% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.31% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.69% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.00% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.97% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.55% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.51% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.98% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.67% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.09% | 96.21% |
| PubChem | 15834970 |
| LOTUS | LTS0249925 |
| wikiData | Q104934840 |