3-beta-D-Arabinopyranosyloxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium
| Internal ID | 60e91f9b-e036-4495-85bf-4d2fd1b72472 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | (2S,3S,4R,5R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | C1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C20H18O11/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26)/p+1/t13-,17-,18+,20+/m1/s1 |
| InChI Key | XZUBZVMZVWFBNE-ULLKRIBWSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C20H19O11+ |
| Molecular Weight | 435.40 g/mol |
| Exact Mass | 435.09273642 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.73 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6551 | 65.51% |
| Caco-2 | - | 0.8677 | 86.77% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Nucleus | 0.4297 | 42.97% |
| OATP2B1 inhibitior | + | 0.5870 | 58.70% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.8728 | 87.28% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5334 | 53.34% |
| P-glycoprotein inhibitior | - | 0.5734 | 57.34% |
| P-glycoprotein substrate | - | 0.7144 | 71.44% |
| CYP3A4 substrate | + | 0.5848 | 58.48% |
| CYP2C9 substrate | - | 0.8065 | 80.65% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | - | 0.9605 | 96.05% |
| CYP2C9 inhibition | - | 0.9224 | 92.24% |
| CYP2C19 inhibition | - | 0.8631 | 86.31% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.8966 | 89.66% |
| CYP2C8 inhibition | + | 0.7379 | 73.79% |
| CYP inhibitory promiscuity | - | 0.9158 | 91.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6004 | 60.04% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.7537 | 75.37% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6666 | 66.66% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.9405 | 94.05% |
| Acute Oral Toxicity (c) | III | 0.5012 | 50.12% |
| Estrogen receptor binding | + | 0.7894 | 78.94% |
| Androgen receptor binding | + | 0.7079 | 70.79% |
| Thyroid receptor binding | + | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | + | 0.7093 | 70.93% |
| Aromatase binding | + | 0.6844 | 68.44% |
| PPAR gamma | + | 0.7664 | 76.64% |
| Honey bee toxicity | - | 0.7638 | 76.38% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.8012 | 80.12% |
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 | 99.61% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.24% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.42% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.78% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.59% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.55% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 88.83% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.92% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.63% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.29% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.51% | 89.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.07% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.72% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.55% | 83.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.13% | 99.17% |
| CHEMBL204 | P00734 | Thrombin | 80.70% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.42% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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