[5-[5-[2,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonyl-2,3,4-trihydroxyphenoxy]-3,4,21,22,23-pentahydroxy-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] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate
| Internal ID | 8e4836aa-7598-4b74-8c84-9119636927f8 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [5-[5-[2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonyl-2,3,4-trihydroxyphenoxy]-3,4,21,22,23-pentahydroxy-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] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C(=C1)C(=O)OC1C(C(C(OC1O)CO)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C(=C1)C(=O)OC1C(C(C(OC1O)CO)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O |
| InChI | InChI=1S/C75H52O48/c76-13-36-52(96)61(119-65(101)15-1-24(77)43(87)25(78)2-15)63(74(110)114-36)121-72(108)22-12-34(50(94)55(99)42(22)86)112-33-10-20-39(54(98)49(33)93)38-18(7-30(83)46(90)53(38)97)68(104)111-14-37-58(116-70(20)106)62(120-66(102)16-3-26(79)44(88)27(80)4-16)64(122-67(103)17-5-28(81)45(89)29(82)6-17)75(115-37)123-73(109)23-9-31(84)47(91)56(100)57(23)113-35-11-21-41-40-19(69(105)118-60(41)51(35)95)8-32(85)48(92)59(40)117-71(21)107/h1-12,36-37,52,58,61-64,74-100,110H,13-14H2 |
| InChI Key | NRLGXFXAETYVAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C75H52O48 |
| Molecular Weight | 1721.20 g/mol |
| Exact Mass | 1720.1628034 g/mol |
| Topological Polar Surface Area (TPSA) | 800.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 48 |
| H-Bond Donor | 26 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [5-[5-[2,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonyl-2,3,4-trihydroxyphenoxy]-3,4,21,22,23-pentahydroxy-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] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/dde80a60-854e-11ee-9e55-d70e482b735b.jpg "2D Structure of [5-[5-[2,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonyl-2,3,4-trihydroxyphenoxy]-3,4,21,22,23-pentahydroxy-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] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7525 | 75.25% |
| Caco-2 | - | 0.8558 | 85.58% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4625 | 46.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7494 | 74.94% |
| OATP1B3 inhibitior | + | 0.9697 | 96.97% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9029 | 90.29% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.7507 | 75.07% |
| CYP3A4 substrate | + | 0.7219 | 72.19% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8600 | 86.00% |
| CYP3A4 inhibition | - | 0.9362 | 93.62% |
| CYP2C9 inhibition | - | 0.9277 | 92.77% |
| CYP2C19 inhibition | - | 0.8827 | 88.27% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.9312 | 93.12% |
| CYP2C8 inhibition | + | 0.8450 | 84.50% |
| CYP inhibitory promiscuity | - | 0.9071 | 90.71% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6892 | 68.92% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.8481 | 84.81% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7536 | 75.36% |
| Micronuclear | + | 0.5933 | 59.33% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8938 | 89.38% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9580 | 95.80% |
| Acute Oral Toxicity (c) | IV | 0.4657 | 46.57% |
| Estrogen receptor binding | + | 0.6594 | 65.94% |
| Androgen receptor binding | + | 0.7417 | 74.17% |
| Thyroid receptor binding | + | 0.6656 | 66.56% |
| Glucocorticoid receptor binding | + | 0.7057 | 70.57% |
| Aromatase binding | + | 0.6929 | 69.29% |
| PPAR gamma | + | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.6681 | 66.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8134 | 81.34% |
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 | 99.81% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.83% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.10% | 95.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.58% | 89.34% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.09% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.81% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.89% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.82% | 96.21% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.59% | 83.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 93.67% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.54% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 91.03% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.41% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.28% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.27% | 94.42% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.49% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.27% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.02% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.01% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.84% | 92.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.56% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.24% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.35% | 96.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.60% | 97.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.34% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.23% | 86.92% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.01% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.45% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.71% | 96.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.94% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163040907 |
| LOTUS | LTS0141083 |
| wikiData | Q105184643 |