7-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
| Internal ID | ccee2959-62a7-4190-80f6-71dc1a028b47 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 7-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O15/c28-7-18-20(33)22(35)24(37)26(40-18)11-4-10-12(30)5-16(39-17(10)6-13(11)31)9-1-2-15(14(32)3-9)41-27-25(38)23(36)21(34)19(8-29)42-27/h1-6,18-29,31-38H,7-8H2/t18-,19+,20-,21+,22+,23-,24-,25+,26+,27+/m1/s1 |
| InChI Key | CXPNOINLKOOTGC-HLBXXHMVSA-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) | 256.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -2.44 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7a969a30-808f-11ee-a797-0ff44e1b6ff5.jpg "2D Structure of 7-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5736 | 57.36% |
| Caco-2 | - | 0.9284 | 92.84% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5848 | 58.48% |
| OATP2B1 inhibitior | + | 0.5836 | 58.36% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5874 | 58.74% |
| P-glycoprotein inhibitior | - | 0.4769 | 47.69% |
| P-glycoprotein substrate | - | 0.7013 | 70.13% |
| CYP3A4 substrate | + | 0.6264 | 62.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8427 | 84.27% |
| CYP3A4 inhibition | - | 0.9390 | 93.90% |
| CYP2C9 inhibition | - | 0.9315 | 93.15% |
| CYP2C19 inhibition | - | 0.9047 | 90.47% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.9180 | 91.80% |
| CYP2C8 inhibition | + | 0.7259 | 72.59% |
| CYP inhibitory promiscuity | - | 0.7526 | 75.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8830 | 88.30% |
| Skin irritation | - | 0.8255 | 82.55% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6509 | 65.09% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.7821 | 78.21% |
| skin sensitisation | - | 0.9132 | 91.32% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8381 | 83.81% |
| Acute Oral Toxicity (c) | IV | 0.4763 | 47.63% |
| Estrogen receptor binding | + | 0.7669 | 76.69% |
| Androgen receptor binding | + | 0.6086 | 60.86% |
| Thyroid receptor binding | + | 0.5334 | 53.34% |
| Glucocorticoid receptor binding | - | 0.5489 | 54.89% |
| Aromatase binding | + | 0.5233 | 52.33% |
| PPAR gamma | + | 0.7656 | 76.56% |
| Honey bee toxicity | - | 0.7034 | 70.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6150 | 61.50% |
| Fish aquatic toxicity | + | 0.7958 | 79.58% |
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 | 98.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.33% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.33% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.10% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.21% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.86% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.92% | 83.57% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.04% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.46% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.25% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.32% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.04% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.79% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.17% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.42% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162934304 |
| LOTUS | LTS0243920 |
| wikiData | Q104971979 |