8,8'-Methylenebiscatechin
| Internal ID | 99627af5-d93a-41e9-b306-3d8a2bd862cd |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
| IUPAC Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6,10-11,26-29,32-41H,7-9H2/t26-,27-,28+,29+/m0/s1 |
| InChI Key | KATSZCAOGZFWJD-QUAHOIDUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H28O12 |
| Molecular Weight | 592.50 g/mol |
| Exact Mass | 592.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 4 |
| CHEMBL4527375 |
| Di(8-Catechinyl)methane |
| Bis-8,8'-Catechinylmethane |
| Bis-8,8a(2)-catechinylmethane |
| SCHEMBL20996353 |
| CHEBI:191754 |
| DTXSID701311061 |
| BDBM50523034 |
| (2R,3S)-2-(3,4-dihydroxyphenyl)-8-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol |
| 81555-08-0 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8317 | 83.17% |
| Caco-2 | - | 0.8959 | 89.59% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5417 | 54.17% |
| OATP2B1 inhibitior | - | 0.5698 | 56.98% |
| OATP1B1 inhibitior | + | 0.8864 | 88.64% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8712 | 87.12% |
| P-glycoprotein inhibitior | + | 0.7301 | 73.01% |
| P-glycoprotein substrate | - | 0.8864 | 88.64% |
| CYP3A4 substrate | - | 0.5330 | 53.30% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | + | 0.5322 | 53.22% |
| CYP3A4 inhibition | - | 0.8488 | 84.88% |
| CYP2C9 inhibition | - | 0.9098 | 90.98% |
| CYP2C19 inhibition | - | 0.8791 | 87.91% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | - | 0.9367 | 93.67% |
| CYP2C8 inhibition | - | 0.5812 | 58.12% |
| CYP inhibitory promiscuity | - | 0.8325 | 83.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6650 | 66.50% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8482 | 84.82% |
| Skin irritation | - | 0.6685 | 66.85% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9481 | 94.81% |
| Micronuclear | + | 0.6859 | 68.59% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7908 | 79.08% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8799 | 87.99% |
| Acute Oral Toxicity (c) | IV | 0.4600 | 46.00% |
| Estrogen receptor binding | + | 0.8039 | 80.39% |
| Androgen receptor binding | + | 0.7489 | 74.89% |
| Thyroid receptor binding | + | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | + | 0.5468 | 54.68% |
| Aromatase binding | - | 0.5333 | 53.33% |
| PPAR gamma | + | 0.7382 | 73.82% |
| Honey bee toxicity | - | 0.7745 | 77.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7970 | 79.70% |
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 | 99.33% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.05% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.37% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.68% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.72% | 94.73% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.02% | 96.37% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.27% | 99.15% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.46% | 97.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.79% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.57% | 95.56% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.73% | 88.48% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.97% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.85% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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