4-benzylsulfanyl-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
| Internal ID | d4b5e804-8aef-4e20-b2e4-3b3f596ef8a1 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | 4-benzylsulfanyl-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H32O13S/c38-18-11-21(41)27-26(12-18)49-34(16-6-7-19(39)20(40)8-16)32(47)30(27)28-22(42)13-23(43)29-36(28)50-35(17-9-24(44)31(46)25(45)10-17)33(48)37(29)51-14-15-4-2-1-3-5-15/h1-13,30,32-35,37-48H,14H2 |
| InChI Key | AQXNVPPNTXVRDA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H32O13S |
| Molecular Weight | 716.70 g/mol |
| Exact Mass | 716.15636224 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 5.13 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4-benzylsulfanyl-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d8f45780-86d8-11ee-96e4-952cb8849c08.jpg "2D Structure of 4-benzylsulfanyl-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5603 | 56.03% |
| Caco-2 | - | 0.9072 | 90.72% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5233 | 52.33% |
| OATP2B1 inhibitior | - | 0.5644 | 56.44% |
| OATP1B1 inhibitior | + | 0.9136 | 91.36% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9188 | 91.88% |
| P-glycoprotein inhibitior | + | 0.6949 | 69.49% |
| P-glycoprotein substrate | - | 0.6913 | 69.13% |
| CYP3A4 substrate | + | 0.6009 | 60.09% |
| 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 | + | 0.8746 | 87.46% |
| 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 | - | 0.8866 | 88.66% |
| Skin irritation | - | 0.6600 | 66.00% |
| Skin corrosion | - | 0.9150 | 91.50% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9278 | 92.78% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| 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 | - | 0.9111 | 91.11% |
| Acute Oral Toxicity (c) | II | 0.3895 | 38.95% |
| Estrogen receptor binding | + | 0.8297 | 82.97% |
| Androgen receptor binding | + | 0.7738 | 77.38% |
| Thyroid receptor binding | + | 0.6745 | 67.45% |
| Glucocorticoid receptor binding | + | 0.5771 | 57.71% |
| Aromatase binding | - | 0.5179 | 51.79% |
| PPAR gamma | + | 0.7875 | 78.75% |
| Honey bee toxicity | - | 0.7339 | 73.39% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.17% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.69% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.12% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.87% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 88.64% | 96.37% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.43% | 94.73% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.07% | 96.12% |
| CHEMBL3194 | P02766 | Transthyretin | 84.83% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.24% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.84% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.35% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.89% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162952201 |
| LOTUS | LTS0140040 |
| wikiData | Q104917149 |