[(10R,11S,12R,13S,15R)-5-[5-[(2R,3R,4S,5R,6R)-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 | 1feec9cf-e3fb-4404-ade8-70f351d3dc92 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10R,11S,12R,13S,15R)-5-[5-[(2R,3R,4S,5R,6R)-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) | |
| SMILES (Isomeric) | |
| 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/t36-,37-,52-,58-,61+,62+,63-,64-,74-,75+/m1/s1 |
| InChI Key | NRLGXFXAETYVAO-MQUCMREZSA-N |
| Popularity | 2 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 |
| There are no found synonyms. |
![2D Structure of [(10R,11S,12R,13S,15R)-5-[5-[(2R,3R,4S,5R,6R)-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/2023/11/3c06d220-84a0-11ee-8a97-618cee80e78c.jpg "2D Structure of [(10R,11S,12R,13S,15R)-5-[5-[(2R,3R,4S,5R,6R)-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 (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163040908 |
| LOTUS | LTS0081205 |
| wikiData | Q105184642 |