[(8R,9S,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 73b8be7b-bd44-4e8d-ae8d-70ec2926922e |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(8R,9S,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H38O10/c1-8-19(2)36(39)46-32-21(4)20(3)31(45-27(37)15-14-22-12-10-9-11-13-22)24-17-26-34(44-18-43-26)35(42-7)29(24)28-23(32)16-25(40-5)33(41-6)30(28)38/h8-17,20-21,31-32,38H,18H2,1-7H3/b15-14+,19-8-/t20-,21+,31-,32-/m1/s1 |
| InChI Key | NBSWLXGUWZWWCH-GNDZSXELSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H38O10 |
| Molecular Weight | 630.70 g/mol |
| Exact Mass | 630.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.95 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(8R,9S,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/tiegusanin-k.jpg "2D Structure of [(8R,9S,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.7127 | 71.27% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7408 | 74.08% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8434 | 84.34% |
| OATP1B3 inhibitior | + | 0.9185 | 91.85% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9968 | 99.68% |
| P-glycoprotein inhibitior | + | 0.9313 | 93.13% |
| P-glycoprotein substrate | - | 0.5922 | 59.22% |
| CYP3A4 substrate | + | 0.6548 | 65.48% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | + | 0.8586 | 85.86% |
| CYP2C9 inhibition | + | 0.8697 | 86.97% |
| CYP2C19 inhibition | + | 0.8631 | 86.31% |
| CYP2D6 inhibition | - | 0.6622 | 66.22% |
| CYP1A2 inhibition | - | 0.5621 | 56.21% |
| CYP2C8 inhibition | + | 0.8369 | 83.69% |
| CYP inhibitory promiscuity | + | 0.8058 | 80.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Danger | 0.4738 | 47.38% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9053 | 90.53% |
| Skin irritation | - | 0.7610 | 76.10% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7231 | 72.31% |
| Micronuclear | + | 0.8174 | 81.74% |
| Hepatotoxicity | - | 0.6092 | 60.92% |
| skin sensitisation | - | 0.6158 | 61.58% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8623 | 86.23% |
| Acute Oral Toxicity (c) | II | 0.4076 | 40.76% |
| Estrogen receptor binding | + | 0.8529 | 85.29% |
| Androgen receptor binding | + | 0.7236 | 72.36% |
| Thyroid receptor binding | + | 0.6663 | 66.63% |
| Glucocorticoid receptor binding | + | 0.8533 | 85.33% |
| Aromatase binding | + | 0.5335 | 53.35% |
| PPAR gamma | + | 0.7713 | 77.13% |
| Honey bee toxicity | - | 0.7108 | 71.08% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 99.59% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.21% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.41% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.55% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.78% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.92% | 96.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 90.92% | 89.44% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.82% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.33% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.89% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.80% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 82.91% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.70% | 99.23% |
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