S-methyl N-[[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]carbamothioate
| Internal ID | 124b8540-6cf1-47eb-ac08-802f199d3d17 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Epigallocatechins |
| IUPAC Name | S-methyl N-[[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]carbamothioate |
| SMILES (Canonical) | COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)CNC(=O)SC)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1O)[C@@H]2[C@H](CC3=C(O2)C(=C(C=C3O)O)CNC(=O)SC)O)O |
| InChI | InChI=1S/C19H21NO8S/c1-27-18-13(23)3-8(4-14(18)24)16-15(25)5-9-11(21)6-12(22)10(17(9)28-16)7-20-19(26)29-2/h3-4,6,15-16,21-25H,5,7H2,1-2H3,(H,20,26)/t15-,16+/m0/s1 |
| InChI Key | AASXZVQDGNSVST-JKSUJKDBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H21NO8S |
| Molecular Weight | 423.40 g/mol |
| Exact Mass | 423.09878780 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of S-methyl N-[[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]carbamothioate](https://plantaedb.com/storage/docs/compounds/2023/11/glymontanine-a.jpg "2D Structure of S-methyl N-[[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]carbamothioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9141 | 91.41% |
| Caco-2 | - | 0.7163 | 71.63% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5370 | 53.70% |
| OATP2B1 inhibitior | - | 0.7093 | 70.93% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5276 | 52.76% |
| P-glycoprotein inhibitior | - | 0.7965 | 79.65% |
| P-glycoprotein substrate | - | 0.6033 | 60.33% |
| CYP3A4 substrate | + | 0.6257 | 62.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5129 | 51.29% |
| CYP3A4 inhibition | + | 0.5286 | 52.86% |
| CYP2C9 inhibition | - | 0.5895 | 58.95% |
| CYP2C19 inhibition | + | 0.5077 | 50.77% |
| CYP2D6 inhibition | - | 0.7276 | 72.76% |
| CYP1A2 inhibition | - | 0.5897 | 58.97% |
| CYP2C8 inhibition | + | 0.4637 | 46.37% |
| CYP inhibitory promiscuity | + | 0.6318 | 63.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6592 | 65.92% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | - | 0.7858 | 78.58% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3873 | 38.73% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8629 | 86.29% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8048 | 80.48% |
| Acute Oral Toxicity (c) | III | 0.5820 | 58.20% |
| Estrogen receptor binding | + | 0.7908 | 79.08% |
| Androgen receptor binding | + | 0.5744 | 57.44% |
| Thyroid receptor binding | + | 0.6763 | 67.63% |
| Glucocorticoid receptor binding | + | 0.7647 | 76.47% |
| Aromatase binding | - | 0.5648 | 56.48% |
| PPAR gamma | + | 0.7257 | 72.57% |
| Honey bee toxicity | - | 0.7631 | 76.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7164 | 71.64% |
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 | 99.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.40% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.54% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.34% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.46% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.97% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.48% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.45% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.38% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.23% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.67% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.13% | 90.00% |
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 | 12176086 |
| LOTUS | LTS0228992 |
| wikiData | Q104908343 |