(2R,2'R,4beta)-3,3',4,4'-Tetrahydro-2alpha,2'alpha-bis(3,4-dihydroxyphenyl)-4'beta-(benzylthio)-4,8'-bi(2H-1-benzopyran)-3alpha,3'alpha,5,5',7,7'-hexol
| Internal ID | 134b78c2-5ff4-478b-9630-d7eb84315f52 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (2R,3S,4S)-4-benzylsulfanyl-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | C1=CC=C(C=C1)CSC2C(C(OC3=C(C(=CC(=C23)O)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)CS[C@@H]2[C@H]([C@H](OC3=C(C(=CC(=C23)O)O)[C@@H]4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O |
| InChI | InChI=1S/C37H32O12S/c38-19-12-24(43)28-27(13-19)48-34(17-6-8-20(39)22(41)10-17)32(46)31(28)29-25(44)14-26(45)30-36(29)49-35(18-7-9-21(40)23(42)11-18)33(47)37(30)50-15-16-4-2-1-3-5-16/h1-14,31-35,37-47H,15H2/t31-,32-,33+,34-,35-,37+/m1/s1 |
| InChI Key | OKJLVCMLZQNHPB-JYBJKFQYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H32O12S |
| Molecular Weight | 700.70 g/mol |
| Exact Mass | 700.16144763 g/mol |
| Topological Polar Surface Area (TPSA) | 246.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5603 | 56.03% |
| Caco-2 | - | 0.9082 | 90.82% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5233 | 52.33% |
| OATP2B1 inhibitior | - | 0.5648 | 56.48% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9277 | 92.77% |
| P-glycoprotein inhibitior | + | 0.7010 | 70.10% |
| P-glycoprotein substrate | - | 0.7571 | 75.71% |
| CYP3A4 substrate | + | 0.5775 | 57.75% |
| 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 | + | 0.8452 | 84.52% |
| 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 | - | 0.8869 | 88.69% |
| 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 | + | 0.9293 | 92.93% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7964 | 79.64% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8304 | 83.04% |
| Acute Oral Toxicity (c) | II | 0.3895 | 38.95% |
| Estrogen receptor binding | + | 0.8253 | 82.53% |
| Androgen receptor binding | + | 0.7824 | 78.24% |
| Thyroid receptor binding | + | 0.6665 | 66.65% |
| Glucocorticoid receptor binding | + | 0.5717 | 57.17% |
| Aromatase binding | - | 0.5378 | 53.78% |
| PPAR gamma | + | 0.7915 | 79.15% |
| Honey bee toxicity | - | 0.7082 | 70.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 99.28% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.96% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.23% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.89% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.47% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.83% | 96.12% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.73% | 94.73% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.34% | 96.37% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.20% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.68% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.85% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.76% | 94.62% |
| CHEMBL240 | Q12809 | HERG | 82.55% | 89.76% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.90% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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