4beta-(2-Aminoethylthio)catechin
| Internal ID | 78445780-eef4-41dc-951a-5d649a500490 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
| IUPAC Name | (2R,3R,4S)-4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)SCCN)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)SCCN)O)O)O |
| InChI | InChI=1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2/t15-,16-,17+/m1/s1 |
| InChI Key | RTWGDOBXVVOEQF-ZACQAIPSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H19NO6S |
| Molecular Weight | 365.40 g/mol |
| Exact Mass | 365.09330850 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| CHEBI:192007 |
| (2R,3R,4S)-4-(2-aminoethylsulanyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6880 | 68.80% |
| Caco-2 | - | 0.8968 | 89.68% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.7188 | 71.88% |
| OATP2B1 inhibitior | - | 0.7050 | 70.50% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7611 | 76.11% |
| BSEP inhibitior | - | 0.8115 | 81.15% |
| P-glycoprotein inhibitior | - | 0.7804 | 78.04% |
| P-glycoprotein substrate | - | 0.8838 | 88.38% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | + | 0.4409 | 44.09% |
| CYP3A4 inhibition | - | 0.5686 | 56.86% |
| CYP2C9 inhibition | - | 0.7386 | 73.86% |
| CYP2C19 inhibition | - | 0.6841 | 68.41% |
| CYP2D6 inhibition | - | 0.6918 | 69.18% |
| CYP1A2 inhibition | - | 0.6006 | 60.06% |
| CYP2C8 inhibition | + | 0.7665 | 76.65% |
| CYP inhibitory promiscuity | + | 0.5745 | 57.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9006 | 90.06% |
| Carcinogenicity (trinary) | Non-required | 0.6763 | 67.63% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.7354 | 73.54% |
| Skin irritation | - | 0.7071 | 70.71% |
| Skin corrosion | - | 0.9010 | 90.10% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7056 | 70.56% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7980 | 79.80% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8486 | 84.86% |
| Acute Oral Toxicity (c) | III | 0.5194 | 51.94% |
| Estrogen receptor binding | + | 0.6772 | 67.72% |
| Androgen receptor binding | + | 0.6653 | 66.53% |
| Thyroid receptor binding | + | 0.6941 | 69.41% |
| Glucocorticoid receptor binding | + | 0.7159 | 71.59% |
| Aromatase binding | + | 0.7346 | 73.46% |
| PPAR gamma | + | 0.8339 | 83.39% |
| Honey bee toxicity | - | 0.8390 | 83.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6057 | 60.57% |
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 | 99.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.40% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.21% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.66% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.09% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.34% | 99.15% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.59% | 83.82% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.43% | 96.12% |
| CHEMBL3194 | P02766 | Transthyretin | 80.07% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11187672 |
| NPASS | NPC159664 |
| LOTUS | LTS0082989 |
| wikiData | Q105245469 |