1-[3-[(2S,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one
| Internal ID | 3a21e713-62b2-4792-875a-bbd2d9b7b8dd |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
| IUPAC Name | 1-[3-[(2S,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36O15/c1-11(2)5-16(37)23-20(46-32-30(44)29(43)26(40)21(10-33)47-32)9-18(39)24(27(23)41)25-22-17(38)7-13(34)8-19(22)45-31(28(25)42)12-3-4-14(35)15(36)6-12/h3-4,6-9,11,21,25-26,28-36,38-44H,5,10H2,1-2H3/t21-,25+,26-,28+,29+,30-,31+,32-/m1/s1 |
| InChI Key | FCLBDWCAWGPSLA-GFJLKBKBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36O15 |
| Molecular Weight | 660.60 g/mol |
| Exact Mass | 660.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 1-[3-[(2S,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one](https://plantaedb.com/storage/docs/compounds/2023/07/lysidiside-w.jpg "2D Structure of 1-[3-[(2S,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6257 | 62.57% |
| Caco-2 | - | 0.8979 | 89.79% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7435 | 74.35% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.8650 | 86.50% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8062 | 80.62% |
| P-glycoprotein inhibitior | + | 0.5870 | 58.70% |
| P-glycoprotein substrate | - | 0.6362 | 63.62% |
| CYP3A4 substrate | + | 0.6513 | 65.13% |
| CYP2C9 substrate | - | 0.8274 | 82.74% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.8957 | 89.57% |
| CYP2C9 inhibition | - | 0.8535 | 85.35% |
| CYP2C19 inhibition | - | 0.8855 | 88.55% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.7574 | 75.74% |
| CYP2C8 inhibition | + | 0.6813 | 68.13% |
| CYP inhibitory promiscuity | - | 0.7636 | 76.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6995 | 69.95% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | - | 0.8407 | 84.07% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | + | 0.5363 | 53.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8016 | 80.16% |
| Micronuclear | + | 0.5374 | 53.74% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9170 | 91.70% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5832 | 58.32% |
| Acute Oral Toxicity (c) | III | 0.6379 | 63.79% |
| Estrogen receptor binding | + | 0.8237 | 82.37% |
| Androgen receptor binding | + | 0.6194 | 61.94% |
| Thyroid receptor binding | + | 0.5324 | 53.24% |
| Glucocorticoid receptor binding | + | 0.5647 | 56.47% |
| Aromatase binding | + | 0.5314 | 53.14% |
| PPAR gamma | + | 0.6747 | 67.47% |
| Honey bee toxicity | - | 0.7241 | 72.41% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9465 | 94.65% |
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 | 99.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.82% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.61% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.08% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.42% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.66% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.55% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.52% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.39% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.22% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.20% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.26% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.32% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.44% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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