Tsangin C
| Internal ID | 78e1983d-574b-41c4-85c3-3ec8248dbbfc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate |
| SMILES (Canonical) | CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C |
| SMILES (Isomeric) | C[C@@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C |
| InChI | InChI=1S/C24H30O9/c1-13(14(2)25)21(15-9-17(27-3)22(31-7)18(10-15)28-4)33-24(26)16-11-19(29-5)23(32-8)20(12-16)30-6/h9-13,21H,1-8H3/t13-,21-/m1/s1 |
| InChI Key | IGPMFSHAEMUEMC-LRTDBIEQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H30O9 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| CHEMBL1821992 |
| CHEBI:69320 |
| BDBM50353029 |
| Q27137662 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.6662 | 66.62% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8629 | 86.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8948 | 89.48% |
| P-glycoprotein inhibitior | + | 0.8857 | 88.57% |
| P-glycoprotein substrate | - | 0.8371 | 83.71% |
| CYP3A4 substrate | - | 0.5528 | 55.28% |
| CYP2C9 substrate | - | 0.6255 | 62.55% |
| CYP2D6 substrate | - | 0.8470 | 84.70% |
| CYP3A4 inhibition | - | 0.8283 | 82.83% |
| CYP2C9 inhibition | - | 0.9366 | 93.66% |
| CYP2C19 inhibition | - | 0.7781 | 77.81% |
| CYP2D6 inhibition | - | 0.9556 | 95.56% |
| CYP1A2 inhibition | + | 0.8710 | 87.10% |
| CYP2C8 inhibition | - | 0.5913 | 59.13% |
| CYP inhibitory promiscuity | - | 0.6122 | 61.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7117 | 71.17% |
| Carcinogenicity (trinary) | Non-required | 0.5985 | 59.85% |
| Eye corrosion | - | 0.9578 | 95.78% |
| Eye irritation | - | 0.8464 | 84.64% |
| Skin irritation | - | 0.8744 | 87.44% |
| Skin corrosion | - | 0.9841 | 98.41% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4323 | 43.23% |
| Micronuclear | + | 0.5707 | 57.07% |
| Hepatotoxicity | + | 0.5316 | 53.16% |
| skin sensitisation | - | 0.9540 | 95.40% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6258 | 62.58% |
| Acute Oral Toxicity (c) | III | 0.5340 | 53.40% |
| Estrogen receptor binding | + | 0.9036 | 90.36% |
| Androgen receptor binding | - | 0.5613 | 56.13% |
| Thyroid receptor binding | + | 0.6427 | 64.27% |
| Glucocorticoid receptor binding | + | 0.7205 | 72.05% |
| Aromatase binding | - | 0.5849 | 58.49% |
| PPAR gamma | + | 0.6810 | 68.10% |
| Honey bee toxicity | - | 0.8779 | 87.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5888 | 58.88% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.52% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.92% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.81% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.75% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.14% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.65% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.38% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.83% | 89.50% |
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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| PubChem | 56661913 |
| NPASS | NPC213482 |
| LOTUS | LTS0053831 |
| wikiData | Q27137662 |