8,8'-Bieckol
| Internal ID | ffdaec76-2fc8-4437-aa87-b841853aabfc |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-19(43)7-21(45)31-35(29)53-33-23(51-31)9-17(41)25(27(33)47)26-18(42)10-24-34(28(26)48)54-36-30(20(44)8-22(46)32(36)52-24)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H |
| InChI Key | FHYNTHBAMAEFJB-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C36H22O18 |
| Molecular Weight | 742.50 g/mol |
| Exact Mass | 742.08061385 g/mol |
| Topological Polar Surface Area (TPSA) | 298.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 7.20 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 5 |
| 89445-12-5 |
| 7J2CFB3NBV |
| UNII-7J2CFB3NBV |
| CHEMBL443626 |
| (2,2'-Bidibenzo(b,e)(1,4)dioxin)-1,1',3,3',6,6',8,8'-octol, 9,9'-bis(3,5-dihydroxyphenoxy)- |
| [2,2'-Bidibenzo[b,e][1,4]dioxin]-1,1',3,3',6,6',8,8'-octol, 9,9'-bis(3,5-dihydroxyphenoxy)- |
| 8,8-BIECKOL |
| SCHEMBL1352492 |
| DTXSID20237710 |
| BDBM50479419 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9030 | 90.30% |
| Caco-2 | - | 0.8533 | 85.33% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5802 | 58.02% |
| OATP2B1 inhibitior | - | 0.5651 | 56.51% |
| OATP1B1 inhibitior | + | 0.8151 | 81.51% |
| OATP1B3 inhibitior | - | 0.2832 | 28.32% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8983 | 89.83% |
| P-glycoprotein inhibitior | + | 0.7432 | 74.32% |
| P-glycoprotein substrate | - | 0.9396 | 93.96% |
| CYP3A4 substrate | - | 0.5097 | 50.97% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | + | 0.3914 | 39.14% |
| CYP3A4 inhibition | + | 0.5441 | 54.41% |
| CYP2C9 inhibition | + | 0.8572 | 85.72% |
| CYP2C19 inhibition | + | 0.8528 | 85.28% |
| CYP2D6 inhibition | - | 0.8155 | 81.55% |
| CYP1A2 inhibition | + | 0.7331 | 73.31% |
| CYP2C8 inhibition | + | 0.7027 | 70.27% |
| CYP inhibitory promiscuity | + | 0.8499 | 84.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6185 | 61.85% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.7359 | 73.59% |
| Skin irritation | - | 0.5295 | 52.95% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7847 | 78.47% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8245 | 82.45% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5079 | 50.79% |
| Acute Oral Toxicity (c) | III | 0.4332 | 43.32% |
| Estrogen receptor binding | + | 0.7823 | 78.23% |
| Androgen receptor binding | + | 0.6051 | 60.51% |
| Thyroid receptor binding | + | 0.6175 | 61.75% |
| Glucocorticoid receptor binding | + | 0.6678 | 66.78% |
| Aromatase binding | + | 0.6094 | 60.94% |
| PPAR gamma | + | 0.7165 | 71.65% |
| Honey bee toxicity | - | 0.7264 | 72.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8489 | 84.89% |
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 | 98.76% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.18% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 91.19% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.11% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.84% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.69% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.42% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.41% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.15% | 95.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.49% | 95.56% |
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 | 3008867 |
| LOTUS | LTS0030387 |
| wikiData | Q105200856 |