(2S)-7-((6-O-Acetyl-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
| Internal ID | e5f2c718-19b6-46ec-951d-ce4e05bb704a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O12/c1-10(25)33-9-19-21(29)22(30)23(31)24(36-19)34-12-6-14(27)20-15(28)8-16(35-18(20)7-12)11-3-4-13(26)17(5-11)32-2/h3-7,16,19,21-24,26-27,29-31H,8-9H2,1-2H3/t16-,19+,21+,22-,23+,24+/m0/s1 |
| InChI Key | GPCKIXOOCSOBEC-AKRDZZKRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H26O12 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| 118985-26-5 |
| Homoeriodictyol-7-O-(6''-O-acetyl)glucopyranoside |
| CHEBI:132860 |
| DTXSID20152272 |
| 4H-1-Benzopyran-4-one, 7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-, (S)- |
| RefChem:905879 |
| GlyTouCan:G12682LM |
| DTXCID5074763 |
| G12682LM |
| (2S)-7-((6-O-Acetyl-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5620 | 56.20% |
| Caco-2 | - | 0.8586 | 85.86% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6172 | 61.72% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9229 | 92.29% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6217 | 62.17% |
| P-glycoprotein inhibitior | - | 0.4914 | 49.14% |
| P-glycoprotein substrate | - | 0.7399 | 73.99% |
| CYP3A4 substrate | + | 0.6429 | 64.29% |
| CYP2C9 substrate | - | 0.8251 | 82.51% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.9158 | 91.58% |
| CYP2C9 inhibition | - | 0.9167 | 91.67% |
| CYP2C19 inhibition | - | 0.9382 | 93.82% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.9203 | 92.03% |
| CYP2C8 inhibition | + | 0.5638 | 56.38% |
| CYP inhibitory promiscuity | - | 0.8466 | 84.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7407 | 74.07% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | - | 0.8298 | 82.98% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3930 | 39.30% |
| Micronuclear | + | 0.6092 | 60.92% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.9393 | 93.93% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6107 | 61.07% |
| Acute Oral Toxicity (c) | III | 0.6737 | 67.37% |
| Estrogen receptor binding | + | 0.8159 | 81.59% |
| Androgen receptor binding | - | 0.6359 | 63.59% |
| Thyroid receptor binding | - | 0.5470 | 54.70% |
| Glucocorticoid receptor binding | + | 0.6395 | 63.95% |
| Aromatase binding | - | 0.5694 | 56.94% |
| PPAR gamma | + | 0.6040 | 60.40% |
| Honey bee toxicity | - | 0.7513 | 75.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9387 | 93.87% |
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 | 99.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.13% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.90% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.53% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.97% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.46% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.90% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.36% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.16% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.96% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.81% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.55% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.85% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.37% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.45% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.46% | 97.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.36% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.58% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.15% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.05% | 98.75% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.11% | 88.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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