2-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-5,7-dihydroxychromen-4-one
| Internal ID | bb717a09-e978-42be-b34a-4d65e9038316 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 2-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)40-15-3-2-10(4-12(15)30)16-7-14(32)19-13(31)5-11(29)6-17(19)39-16/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 |
| InChI Key | SUDIELTVVOYEKB-KMFFXDMSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H30O15 |
| Molecular Weight | 594.50 g/mol |
| Exact Mass | 594.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.39 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-5,7-dihydroxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7ad72ee0-8548-11ee-8cc3-611b0b257230.jpg "2D Structure of 2-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-5,7-dihydroxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4777 | 47.77% |
| Caco-2 | - | 0.9017 | 90.17% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.6881 | 68.81% |
| OATP2B1 inhibitior | - | 0.5638 | 56.38% |
| OATP1B1 inhibitior | + | 0.9248 | 92.48% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4940 | 49.40% |
| P-glycoprotein inhibitior | - | 0.6816 | 68.16% |
| P-glycoprotein substrate | + | 0.5822 | 58.22% |
| CYP3A4 substrate | + | 0.6222 | 62.22% |
| CYP2C9 substrate | - | 0.6986 | 69.86% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.9358 | 93.58% |
| CYP2C9 inhibition | - | 0.9271 | 92.71% |
| CYP2C19 inhibition | - | 0.9330 | 93.30% |
| CYP2D6 inhibition | - | 0.9643 | 96.43% |
| CYP1A2 inhibition | - | 0.8830 | 88.30% |
| CYP2C8 inhibition | + | 0.7595 | 75.95% |
| CYP inhibitory promiscuity | - | 0.7188 | 71.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7023 | 70.23% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | - | 0.8192 | 81.92% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7412 | 74.12% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.9312 | 93.12% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9048 | 90.48% |
| Acute Oral Toxicity (c) | III | 0.5734 | 57.34% |
| Estrogen receptor binding | + | 0.7699 | 76.99% |
| Androgen receptor binding | + | 0.5321 | 53.21% |
| Thyroid receptor binding | + | 0.5470 | 54.70% |
| Glucocorticoid receptor binding | - | 0.4795 | 47.95% |
| Aromatase binding | + | 0.6015 | 60.15% |
| PPAR gamma | + | 0.7666 | 76.66% |
| Honey bee toxicity | - | 0.6678 | 66.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6450 | 64.50% |
| Fish aquatic toxicity | + | 0.8289 | 82.89% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.68% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.65% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.81% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.49% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.50% | 94.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.56% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.44% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 93.82% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 91.45% | 95.78% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.99% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.51% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.14% | 96.21% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.94% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.35% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.22% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.09% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.58% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.02% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.55% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.89% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102145125 |
| LOTUS | LTS0192902 |
| wikiData | Q105260814 |