[5-Hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[5-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
| Internal ID | 7e97eab1-7d45-436d-8900-8bacac3c5019 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[5-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C68H52O44/c69-14-37-49(90)55(107-59(94)16-1-24(70)41(82)25(71)2-16)57(67(104-37)111-62(97)19-7-30(76)44(85)31(77)8-19)110-66(101)23-13-35(81)48(89)52(93)53(23)103-36-10-20(9-32(78)45(36)86)63(98)112-68-58(109-61(96)18-5-28(74)43(84)29(75)6-18)56(108-60(95)17-3-26(72)42(83)27(73)4-17)54-38(105-68)15-102-64(99)21-11-33(79)46(87)50(91)39(21)40-22(65(100)106-54)12-34(80)47(88)51(40)92/h1-13,37-38,49,54-58,67-93H,14-15H2 |
| InChI Key | DZNMCCYNKMCFSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H52O44 |
| Molecular Weight | 1573.10 g/mol |
| Exact Mass | 1572.1831449 g/mol |
| Topological Polar Surface Area (TPSA) | 744.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 44 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[5-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5fc6ece0-863c-11ee-a2bb-1ff0a1ba0af6.jpg "2D Structure of [5-Hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[5-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5492 | 54.92% |
| Caco-2 | - | 0.8569 | 85.69% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4835 | 48.35% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | - | 0.3248 | 32.48% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8846 | 88.46% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.5182 | 51.82% |
| CYP3A4 substrate | + | 0.6721 | 67.21% |
| CYP2C9 substrate | - | 0.8026 | 80.26% |
| CYP2D6 substrate | - | 0.8450 | 84.50% |
| CYP3A4 inhibition | - | 0.9299 | 92.99% |
| CYP2C9 inhibition | - | 0.9354 | 93.54% |
| CYP2C19 inhibition | - | 0.8447 | 84.47% |
| CYP2D6 inhibition | - | 0.9585 | 95.85% |
| CYP1A2 inhibition | - | 0.9116 | 91.16% |
| CYP2C8 inhibition | + | 0.7647 | 76.47% |
| CYP inhibitory promiscuity | - | 0.9123 | 91.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7049 | 70.49% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.8414 | 84.14% |
| Skin corrosion | - | 0.9642 | 96.42% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7406 | 74.06% |
| Micronuclear | + | 0.6233 | 62.33% |
| Hepatotoxicity | - | 0.7593 | 75.93% |
| skin sensitisation | - | 0.8622 | 86.22% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8191 | 81.91% |
| Acute Oral Toxicity (c) | IV | 0.4182 | 41.82% |
| Estrogen receptor binding | + | 0.6801 | 68.01% |
| Androgen receptor binding | + | 0.7143 | 71.43% |
| Thyroid receptor binding | + | 0.5931 | 59.31% |
| Glucocorticoid receptor binding | + | 0.6244 | 62.44% |
| Aromatase binding | + | 0.6300 | 63.00% |
| PPAR gamma | + | 0.7448 | 74.48% |
| Honey bee toxicity | - | 0.7627 | 76.27% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8051 | 80.51% |
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 | 99.29% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.67% | 95.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.65% | 96.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.41% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.83% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.65% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.36% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.26% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 88.09% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.71% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.73% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.72% | 89.34% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.84% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.69% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.69% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.29% | 97.21% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.49% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.18% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.11% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.90% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.74% | 92.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.23% | 93.18% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.70% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.49% | 92.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.49% | 94.42% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.71% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.65% | 98.75% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.03% | 96.00% |
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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| PubChem | 162910136 |
| LOTUS | LTS0165254 |
| wikiData | Q104991903 |