(1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.0^{4,9}.0^{10,15}]docosa-4(9),5,7,10,12,14-hexaen-20-yl 3,4,5-trihydroxybenzoate
| Internal ID | 32ea0243-b608-4e94-872a-041984e47922 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-20-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H20O18/c27-8-1-5(2-9(28)14(8)31)22(38)42-25-19(36)21-20(37)26(44-25)43-24(40)7-4-11(30)16(33)18(35)13(7)12-6(23(39)41-21)3-10(29)15(32)17(12)34/h1-4,19-21,25-37H/t19-,20-,21-,25+,26-/m0/s1 |
| InChI Key | VXMKYRQZQXVKGB-CWWHNZPOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H20O18 |
| Molecular Weight | 620.40 g/mol |
| Exact Mass | 620.06496378 g/mol |
| Topological Polar Surface Area (TPSA) | 311.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.34 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.0^{4,9}.0^{10,15}]docosa-4(9),5,7,10,12,14-hexaen-20-yl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/07/6f685de0-257a-11ee-be16-2b974d16ea30.jpg "2D Structure of (1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.0^{4,9}.0^{10,15}]docosa-4(9),5,7,10,12,14-hexaen-20-yl 3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6378 | 63.78% |
| Caco-2 | - | 0.8754 | 87.54% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5663 | 56.63% |
| OATP2B1 inhibitior | - | 0.5535 | 55.35% |
| OATP1B1 inhibitior | + | 0.6857 | 68.57% |
| OATP1B3 inhibitior | + | 0.9628 | 96.28% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6851 | 68.51% |
| P-glycoprotein inhibitior | + | 0.5722 | 57.22% |
| P-glycoprotein substrate | - | 0.8632 | 86.32% |
| CYP3A4 substrate | + | 0.5781 | 57.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8374 | 83.74% |
| CYP3A4 inhibition | - | 0.7876 | 78.76% |
| CYP2C9 inhibition | - | 0.8720 | 87.20% |
| CYP2C19 inhibition | - | 0.8408 | 84.08% |
| CYP2D6 inhibition | - | 0.9560 | 95.60% |
| CYP1A2 inhibition | - | 0.6884 | 68.84% |
| CYP2C8 inhibition | + | 0.5100 | 51.00% |
| CYP inhibitory promiscuity | - | 0.8826 | 88.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6916 | 69.16% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.7452 | 74.52% |
| Skin irritation | - | 0.5810 | 58.10% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7396 | 73.96% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8226 | 82.26% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8728 | 87.28% |
| Acute Oral Toxicity (c) | III | 0.3808 | 38.08% |
| Estrogen receptor binding | + | 0.7821 | 78.21% |
| Androgen receptor binding | + | 0.6546 | 65.46% |
| Thyroid receptor binding | - | 0.5133 | 51.33% |
| Glucocorticoid receptor binding | + | 0.5452 | 54.52% |
| Aromatase binding | - | 0.5681 | 56.81% |
| PPAR gamma | + | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.8248 | 82.48% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9484 | 94.84% |
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 | 99.35% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.25% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.95% | 95.64% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.94% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.48% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 90.07% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.99% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.81% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.24% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.14% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.69% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.87% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.80% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.51% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.66% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.51% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.04% | 97.21% |
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