[(2S,3R,4R,5S)-3,4-dihydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxolan-2-yl]methyl acetate
| Internal ID | 111c3f10-ce87-4197-ab0f-9c7654249d63 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2S,3R,4R,5S)-3,4-dihydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxolan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H30O15/c1-10-18(31)22(35)24(37)27(39-10)41-15-8-7-14-17(19(15)32)21(34)26(25(40-14)12-3-5-13(30)6-4-12)43-28-23(36)20(33)16(42-28)9-38-11(2)29/h3-8,10,16,18,20,22-24,27-28,30-33,35-37H,9H2,1-2H3/t10-,16-,18-,20-,22+,23+,24+,27-,28-/m0/s1 |
| InChI Key | NQCVFKXAYYBPDH-DAXQSTJCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H30O15 |
| Molecular Weight | 606.50 g/mol |
| Exact Mass | 606.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 231.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.53 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5S)-3,4-dihydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxolan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/627a8660-8759-11ee-a8f8-934ed74680ed.jpg "2D Structure of [(2S,3R,4R,5S)-3,4-dihydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxolan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7034 | 70.34% |
| Caco-2 | - | 0.9062 | 90.62% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7677 | 76.77% |
| OATP2B1 inhibitior | - | 0.5704 | 57.04% |
| OATP1B1 inhibitior | + | 0.8660 | 86.60% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7328 | 73.28% |
| P-glycoprotein inhibitior | - | 0.4593 | 45.93% |
| P-glycoprotein substrate | - | 0.5553 | 55.53% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | + | 0.5319 | 53.19% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.8723 | 87.23% |
| CYP2C9 inhibition | - | 0.8146 | 81.46% |
| CYP2C19 inhibition | - | 0.8194 | 81.94% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.8580 | 85.80% |
| CYP2C8 inhibition | + | 0.8209 | 82.09% |
| CYP inhibitory promiscuity | - | 0.6725 | 67.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6668 | 66.68% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9205 | 92.05% |
| Skin irritation | - | 0.8225 | 82.25% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6567 | 65.67% |
| Micronuclear | + | 0.6192 | 61.92% |
| Hepatotoxicity | - | 0.5946 | 59.46% |
| skin sensitisation | - | 0.9048 | 90.48% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8969 | 89.69% |
| Acute Oral Toxicity (c) | III | 0.6490 | 64.90% |
| Estrogen receptor binding | + | 0.8036 | 80.36% |
| Androgen receptor binding | + | 0.6453 | 64.53% |
| Thyroid receptor binding | - | 0.4895 | 48.95% |
| Glucocorticoid receptor binding | + | 0.7014 | 70.14% |
| Aromatase binding | - | 0.5364 | 53.64% |
| PPAR gamma | + | 0.6761 | 67.61% |
| Honey bee toxicity | - | 0.7704 | 77.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7399 | 73.99% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 | 97.52% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.40% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.93% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.94% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.31% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.92% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.64% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.40% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.66% | 99.17% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.37% | 95.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.67% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.18% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102516582 |
| LOTUS | LTS0095579 |
| wikiData | Q105183707 |