[(1R,8R,9S,30S,32R,50R,51S,52R,68R,70S,71R,80R)-1,2,2,14,15,16,19,23,24,25,38,39,40,43,44,45,57,58,59,76,77-henicosahydroxy-3,6,11,28,35,48,54,65,73-nonaoxo-70-(3,4,5-trihydroxybenzoyl)oxy-7,10,21,29,31,34,49,53,61,66,69,72,81-tridecaoxapentadecacyclo[76.2.1.05,80.08,68.09,71.012,17.018,64.020,62.022,27.030,52.032,50.036,41.042,47.055,60.074,79]henoctaconta-4,12,14,16,18,20(62),22,24,26,36,38,40,42,44,46,55,57,59,63,74,76,78-docosaen-51-yl] 3,4,5-trihydroxybenzoate
| Internal ID | f832b007-9db9-4f0b-a073-c4d97d5c9af2 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1R,8R,9S,30S,32R,50R,51S,52R,68R,70S,71R,80R)-1,2,2,14,15,16,19,23,24,25,38,39,40,43,44,45,57,58,59,76,77-henicosahydroxy-3,6,11,28,35,48,54,65,73-nonaoxo-70-(3,4,5-trihydroxybenzoyl)oxy-7,10,21,29,31,34,49,53,61,66,69,72,81-tridecaoxapentadecacyclo[76.2.1.05,80.08,68.09,71.012,17.018,64.020,62.022,27.030,52.032,50.036,41.042,47.055,60.074,79]henoctaconta-4,12,14,16,18,20(62),22,24,26,36,38,40,42,44,46,55,57,59,63,74,76,78-docosaen-51-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C3C(O2)OC(=O)C4=CC(=C(C(=C4OC5=C(C=C6C(=C5O)C7=C(C(=C(C=C7C(=O)OC8C9C(COC6=O)OC(C8OC(=O)C2=CC(=C(C4=C2C2C(=CC(=O)C(C2(O4)O)(O)O)C(=O)O9)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4OC5=C(C=C6C(=C5O)C7=C(C(=C(C=C7C(=O)O[C@H]8[C@H]9[C@@H](COC6=O)O[C@H]([C@@H]8OC(=O)C2=CC(=C(C4=C2[C@@H]2C(=CC(=O)C([C@@]2(O4)O)(O)O)C(=O)O9)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C82H54O53/c83-25-1-15(2-26(84)45(25)94)69(108)129-65-62-36(13-121-71(110)17-5-29(87)47(96)53(102)39(17)40-18(73(112)127-62)6-30(88)48(97)54(40)103)125-80-67(65)132-77(116)23-9-32(90)50(99)57(106)59(23)123-35-11-21-42(56(105)61(35)126-60-24(78(117)134-80)10-33(91)51(100)58(60)107)41-19(7-31(89)49(98)55(41)104)74(113)130-66-63-37(14-122-72(21)111)124-79(133-70(109)16-3-27(85)46(95)28(86)4-16)68(66)131-75(114)20-8-34(92)52(101)64-43(20)44-22(76(115)128-63)12-38(93)81(118,119)82(44,120)135-64/h1-12,36-37,44,62-63,65-68,79-80,83-92,94-107,118-120H,13-14H2/t36-,37-,44+,62-,63-,65+,66+,67-,68-,79+,80+,82-/m1/s1 |
| InChI Key | DRIMSOMQGVGWQB-WHRSUWQYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C82H54O53 |
| Molecular Weight | 1887.30 g/mol |
| Exact Mass | 1886.1530265 g/mol |
| Topological Polar Surface Area (TPSA) | 872.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1R,8R,9S,30S,32R,50R,51S,52R,68R,70S,71R,80R)-1,2,2,14,15,16,19,23,24,25,38,39,40,43,44,45,57,58,59,76,77-henicosahydroxy-3,6,11,28,35,48,54,65,73-nonaoxo-70-(3,4,5-trihydroxybenzoyl)oxy-7,10,21,29,31,34,49,53,61,66,69,72,81-tridecaoxapentadecacyclo[76.2.1.05,80.08,68.09,71.012,17.018,64.020,62.022,27.030,52.032,50.036,41.042,47.055,60.074,79]henoctaconta-4,12,14,16,18,20(62),22,24,26,36,38,40,42,44,46,55,57,59,63,74,76,78-docosaen-51-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/52deea20-829b-11ee-95ed-0b52a1121e59.jpg "2D Structure of [(1R,8R,9S,30S,32R,50R,51S,52R,68R,70S,71R,80R)-1,2,2,14,15,16,19,23,24,25,38,39,40,43,44,45,57,58,59,76,77-henicosahydroxy-3,6,11,28,35,48,54,65,73-nonaoxo-70-(3,4,5-trihydroxybenzoyl)oxy-7,10,21,29,31,34,49,53,61,66,69,72,81-tridecaoxapentadecacyclo[76.2.1.05,80.08,68.09,71.012,17.018,64.020,62.022,27.030,52.032,50.036,41.042,47.055,60.074,79]henoctaconta-4,12,14,16,18,20(62),22,24,26,36,38,40,42,44,46,55,57,59,63,74,76,78-docosaen-51-yl] 3,4,5-trihydroxybenzoate")
| 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 | 99.62% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.49% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.06% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.67% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.34% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.97% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.34% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.27% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.12% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.56% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.26% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.05% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.67% | 99.15% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.22% | 97.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.69% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.05% | 96.09% |
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.
| Euphorbia hirta |
| PubChem | 163088668 |
| LOTUS | LTS0116188 |
| wikiData | Q104987431 |