(7,8,9,12,13,14,28,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) 3,4-dihydroxy-5-[(7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl)oxy]benzoate
| Internal ID | c461b3ea-9db6-48dd-8303-2970a258a7ec |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) 3,4-dihydroxy-5-[(7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl)oxy]benzoate |
| SMILES (Canonical) | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C(C(=C6OC8=CC(=CC(=C8O)O)C(=O)OC9C1C(C2C(O9)COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C(C(=C6OC8=CC(=CC(=C8O)O)C(=O)OC9C1C(C2C(O9)COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C75H50O48/c76-20-1-12(65(102)123-75-64-62(120-70(107)17-7-25(81)44(88)51(95)34(17)36-19(72(109)122-64)9-27(83)46(90)53(36)97)59-30(116-75)11-113-66(103)13-3-21(77)41(85)48(92)31(13)32-15(68(105)117-59)5-23(79)42(86)49(32)93)2-28(40(20)84)114-60-39-38(55(99)56(100)57(60)101)37-14(4-22(78)47(91)54(37)98)67(104)112-10-29-58(118-73(39)110)61-63(74(111)115-29)121-71(108)18-8-26(82)45(89)52(96)35(18)33-16(69(106)119-61)6-24(80)43(87)50(33)94/h1-9,29-30,58-59,61-64,74-101,111H,10-11H2 |
| InChI Key | WXRJTVAVFCHVOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C75H50O48 |
| Molecular Weight | 1719.20 g/mol |
| Exact Mass | 1718.1471533 g/mol |
| Topological Polar Surface Area (TPSA) | 811.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (7,8,9,12,13,14,28,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) 3,4-dihydroxy-5-[(7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl)oxy]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/85e62680-8626-11ee-831e-df89241513e8.jpg "2D Structure of (7,8,9,12,13,14,28,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) 3,4-dihydroxy-5-[(7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.48% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.37% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.80% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.51% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.13% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.03% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.93% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 89.95% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.44% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.76% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.71% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.65% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.64% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.38% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.97% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.56% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.45% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.16% | 96.21% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.70% | 80.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.50% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.48% | 91.19% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.18% | 95.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.87% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.41% | 97.09% |
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.
| Rosa henryi |
| Rubus chingii var. suavissimus |
| PubChem | 163038665 |
| LOTUS | LTS0140919 |
| wikiData | Q105314889 |