(2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
| Internal ID | 0058582d-80cb-4b67-a60e-b5125df13bf4 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H32O14S/c38-17-10-18(39)26-25(11-17)50-34(15-6-21(42)30(46)22(43)7-15)32(48)29(26)27-19(40)12-20(41)28-36(27)51-35(16-8-23(44)31(47)24(45)9-16)33(49)37(28)52-13-14-4-2-1-3-5-14/h1-12,29,32-35,37-49H,13H2/t29-,32-,33-,34-,35-,37+/m1/s1 |
| InChI Key | MHDXEEOQVCHYHL-VGQRUFPUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H32O14S |
| Molecular Weight | 732.70 g/mol |
| Exact Mass | 732.15127686 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d99d3d50-85a1-11ee-9166-af703cddbbce.jpg "2D Structure of (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5603 | 56.03% |
| Caco-2 | - | 0.9077 | 90.77% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5233 | 52.33% |
| OATP2B1 inhibitior | - | 0.5646 | 56.46% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9093 | 90.93% |
| P-glycoprotein inhibitior | + | 0.6980 | 69.80% |
| P-glycoprotein substrate | - | 0.7069 | 70.69% |
| CYP3A4 substrate | + | 0.5696 | 56.96% |
| CYP2C9 substrate | - | 0.5959 | 59.59% |
| CYP2D6 substrate | + | 0.3606 | 36.06% |
| CYP3A4 inhibition | + | 0.6287 | 62.87% |
| CYP2C9 inhibition | + | 0.5386 | 53.86% |
| CYP2C19 inhibition | - | 0.6318 | 63.18% |
| CYP2D6 inhibition | - | 0.8139 | 81.39% |
| CYP1A2 inhibition | + | 0.6198 | 61.98% |
| CYP2C8 inhibition | + | 0.8721 | 87.21% |
| CYP inhibitory promiscuity | + | 0.7744 | 77.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9706 | 97.06% |
| Carcinogenicity (trinary) | Non-required | 0.6617 | 66.17% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.8834 | 88.34% |
| Skin irritation | - | 0.6600 | 66.00% |
| Skin corrosion | - | 0.9150 | 91.50% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9225 | 92.25% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7964 | 79.64% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8945 | 89.45% |
| Acute Oral Toxicity (c) | II | 0.3895 | 38.95% |
| Estrogen receptor binding | + | 0.8368 | 83.68% |
| Androgen receptor binding | + | 0.7610 | 76.10% |
| Thyroid receptor binding | + | 0.6593 | 65.93% |
| Glucocorticoid receptor binding | + | 0.5910 | 59.10% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7968 | 79.68% |
| Honey bee toxicity | - | 0.7833 | 78.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9434 | 94.34% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.39% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.82% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.87% | 99.17% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.00% | 96.12% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 87.29% | 96.37% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.43% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.83% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.44% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.79% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.30% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 82.03% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.02% | 94.00% |
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 | 162881597 |
| LOTUS | LTS0206127 |
| wikiData | Q105163748 |