[10-(3,3,4,8,9,19-Hexahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 01d2abd3-f941-4f9f-8008-61ede876b657 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [10-(3,3,4,8,9,19-hexahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H28O27/c42-11-1-7(2-12(43)23(11)47)35(55)64-16-6-63-36(56)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)37(57)65-30(16)33-32-29(53)21-20(39(59)66-32)22-19-10(38(58)67-33)5-15(46)26(50)31(19)68-41(22,62)40(60,61)34(21)54/h1-5,16,22,29-30,32-33,42-53,60-62H,6H2 |
| InChI Key | ZWKOPCKVJMISSO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H28O27 |
| Molecular Weight | 952.60 g/mol |
| Exact Mass | 952.08179561 g/mol |
| Topological Polar Surface Area (TPSA) | 461.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.71 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [10-(3,3,4,8,9,19-Hexahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/deaf8850-7fee-11ee-bed7-97e290fa1100.jpg "2D Structure of [10-(3,3,4,8,9,19-Hexahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8832 | 88.32% |
| Caco-2 | - | 0.8783 | 87.83% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7711 | 77.11% |
| OATP2B1 inhibitior | - | 0.7093 | 70.93% |
| OATP1B1 inhibitior | + | 0.7401 | 74.01% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8511 | 85.11% |
| P-glycoprotein inhibitior | + | 0.7260 | 72.60% |
| P-glycoprotein substrate | + | 0.5883 | 58.83% |
| CYP3A4 substrate | + | 0.6891 | 68.91% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.6846 | 68.46% |
| CYP2C9 inhibition | + | 0.5489 | 54.89% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8420 | 84.20% |
| CYP1A2 inhibition | - | 0.7625 | 76.25% |
| CYP2C8 inhibition | + | 0.6927 | 69.27% |
| CYP inhibitory promiscuity | - | 0.5674 | 56.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5580 | 55.80% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8923 | 89.23% |
| Skin irritation | - | 0.7504 | 75.04% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7251 | 72.51% |
| Micronuclear | + | 0.8133 | 81.33% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7838 | 78.38% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7641 | 76.41% |
| Acute Oral Toxicity (c) | III | 0.4358 | 43.58% |
| Estrogen receptor binding | + | 0.8116 | 81.16% |
| Androgen receptor binding | + | 0.7685 | 76.85% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5826 | 58.26% |
| Aromatase binding | + | 0.5518 | 55.18% |
| PPAR gamma | + | 0.7490 | 74.90% |
| Honey bee toxicity | - | 0.7114 | 71.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 | 98.90% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.08% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.83% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.33% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.19% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.95% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.74% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.66% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.68% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.37% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.95% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.92% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.87% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.42% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.07% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.55% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.97% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.81% | 91.19% |
| CHEMBL3194 | P02766 | Transthyretin | 80.53% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.33% | 99.17% |
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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| There are no matching plants. |
| PubChem | 162998540 |
| LOTUS | LTS0010128 |
| wikiData | Q105385005 |