(2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-6-[(2R,3R,4S)-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 | ae9a25ae-d9a5-41b0-bcbb-29d9df43eef0 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-6-[(2R,3R,4S)-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)26-24(11-17)50-35(15-6-20(41)30(45)21(42)7-15)33(48)29(26)27-19(40)12-25-28(32(27)47)37(52-13-14-4-2-1-3-5-14)34(49)36(51-25)16-8-22(43)31(46)23(44)9-16/h1-12,29,33-49H,13H2/t29-,33-,34+,35-,36-,37+/m1/s1 |
| InChI Key | PWCJMYDFAUEDCZ-IVINNCRNSA-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,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-6-[(2R,3R,4S)-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/2023/11/9dc77660-816d-11ee-8b55-03c4004c3ab8.jpg "2D Structure of (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-6-[(2R,3R,4S)-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 | - | 0.9049 | 90.49% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5233 | 52.33% |
| OATP2B1 inhibitior | - | 0.5664 | 56.64% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8144 | 81.44% |
| P-glycoprotein inhibitior | + | 0.6781 | 67.81% |
| P-glycoprotein substrate | - | 0.7561 | 75.61% |
| CYP3A4 substrate | + | 0.5443 | 54.43% |
| 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 | + | 0.8797 | 87.97% |
| CYP inhibitory promiscuity | + | 0.7744 | 77.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9706 | 97.06% |
| Carcinogenicity (trinary) | Non-required | 0.6617 | 66.17% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.8924 | 89.24% |
| 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 | + | 0.9134 | 91.34% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7964 | 79.64% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8723 | 87.23% |
| Acute Oral Toxicity (c) | II | 0.3895 | 38.95% |
| Estrogen receptor binding | + | 0.8210 | 82.10% |
| Androgen receptor binding | + | 0.7569 | 75.69% |
| Thyroid receptor binding | + | 0.6568 | 65.68% |
| Glucocorticoid receptor binding | + | 0.5827 | 58.27% |
| Aromatase binding | + | 0.5305 | 53.05% |
| PPAR gamma | + | 0.7846 | 78.46% |
| Honey bee toxicity | - | 0.8024 | 80.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.15% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.04% | 99.15% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.25% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.48% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.89% | 96.37% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.49% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.25% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.47% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.67% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.46% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162888885 |
| LOTUS | LTS0236019 |
| wikiData | Q105215738 |