(3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 3,4,5-trihydroxybenzoate
| Internal ID | b57ac5ea-9d55-4799-8af8-37ab6d5b91b3 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2 |
| InChI Key | FYIJLTSMNXUNLT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H22O18 |
| Molecular Weight | 634.50 g/mol |
| Exact Mass | 634.08061385 g/mol |
| Topological Polar Surface Area (TPSA) | 311.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.30 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/83efd5b0-8639-11ee-948c-9d2f9331be34.jpg "2D Structure of (3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5957 | 59.57% |
| Caco-2 | - | 0.8993 | 89.93% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6016 | 60.16% |
| OATP2B1 inhibitior | - | 0.5581 | 55.81% |
| OATP1B1 inhibitior | + | 0.7421 | 74.21% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5663 | 56.63% |
| P-glycoprotein inhibitior | + | 0.6405 | 64.05% |
| P-glycoprotein substrate | - | 0.7474 | 74.74% |
| CYP3A4 substrate | + | 0.6096 | 60.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8407 | 84.07% |
| CYP3A4 inhibition | - | 0.8634 | 86.34% |
| CYP2C9 inhibition | - | 0.7954 | 79.54% |
| CYP2C19 inhibition | - | 0.8542 | 85.42% |
| CYP2D6 inhibition | - | 0.9031 | 90.31% |
| CYP1A2 inhibition | - | 0.8422 | 84.22% |
| CYP2C8 inhibition | + | 0.5586 | 55.86% |
| CYP inhibitory promiscuity | - | 0.8960 | 89.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6794 | 67.94% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8232 | 82.32% |
| Skin irritation | - | 0.7833 | 78.33% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7263 | 72.63% |
| Micronuclear | + | 0.7633 | 76.33% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8663 | 86.63% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7939 | 79.39% |
| Acute Oral Toxicity (c) | III | 0.4838 | 48.38% |
| Estrogen receptor binding | + | 0.7454 | 74.54% |
| Androgen receptor binding | + | 0.6760 | 67.60% |
| Thyroid receptor binding | - | 0.5468 | 54.68% |
| Glucocorticoid receptor binding | - | 0.4650 | 46.50% |
| Aromatase binding | - | 0.5555 | 55.55% |
| PPAR gamma | + | 0.6790 | 67.90% |
| Honey bee toxicity | - | 0.8304 | 83.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8948 | 89.48% |
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 | 99.02% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.02% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.89% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.27% | 83.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.84% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.40% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.04% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.82% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 84.90% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.70% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.53% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.31% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.05% | 90.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.56% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.26% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13917511 |
| LOTUS | LTS0016187 |
| wikiData | Q105004498 |