[(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
| Internal ID | 0698667e-d237-4b6a-adfa-aea44a2a72e6 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H38O10/c1-9-18(2)34(36)44-28-19(3)20(4)29(45-35(37)21-13-11-10-12-14-21)23-16-25-31(43-17-42-25)33(41-8)27(23)26-22(28)15-24(38-5)30(39-6)32(26)40-7/h9-16,19-20,28-29H,17H2,1-8H3/b18-9-/t19-,20-,28-,29-/m1/s1 |
| InChI Key | WIWSCDBGHIDPSY-YCABFMDUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H38O10 |
| Molecular Weight | 618.70 g/mol |
| Exact Mass | 618.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.85 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/tiegusanin-h.jpg "2D Structure of [(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | - | 0.5809 | 58.09% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7070 | 70.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8760 | 87.60% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9941 | 99.41% |
| P-glycoprotein inhibitior | + | 0.9487 | 94.87% |
| P-glycoprotein substrate | - | 0.7060 | 70.60% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | + | 0.9296 | 92.96% |
| CYP2C9 inhibition | + | 0.8636 | 86.36% |
| CYP2C19 inhibition | + | 0.9266 | 92.66% |
| CYP2D6 inhibition | - | 0.6535 | 65.35% |
| CYP1A2 inhibition | + | 0.6044 | 60.44% |
| CYP2C8 inhibition | + | 0.7821 | 78.21% |
| CYP inhibitory promiscuity | + | 0.9321 | 93.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4275 | 42.75% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7818 | 78.18% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7883 | 78.83% |
| Micronuclear | + | 0.7674 | 76.74% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.5460 | 54.60% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7190 | 71.90% |
| Acute Oral Toxicity (c) | III | 0.4383 | 43.83% |
| Estrogen receptor binding | + | 0.8549 | 85.49% |
| Androgen receptor binding | + | 0.6836 | 68.36% |
| Thyroid receptor binding | + | 0.7044 | 70.44% |
| Glucocorticoid receptor binding | + | 0.8680 | 86.80% |
| Aromatase binding | - | 0.5214 | 52.14% |
| PPAR gamma | + | 0.7027 | 70.27% |
| Honey bee toxicity | - | 0.7383 | 73.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.47% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.19% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.83% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 91.72% | 89.44% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.91% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.87% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.28% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.23% | 92.62% |
| CHEMBL240 | Q12809 | HERG | 86.58% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.19% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.03% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.66% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.50% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.44% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.53% | 96.77% |
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compound!
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