[(10S,11R,12R,13R,15R)-6-[5-[[(1R,2S,19R,20S,22R)-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]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoate
| Internal ID | a22f4d96-50d1-4561-bffb-0b8b79774f76 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10S,11R,12R,13R,15R)-6-[5-[[(1R,2S,19R,20S,22R)-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]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=C(C5=C(C(=C(C=C5C(=O)O1)O)O)O)C(=C(C(=C4OC6=CC(=CC(=C6O)O)C(=O)OC7C8C(C9C(O7)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=C(C5=C(C(=C(C=C5C(=O)O1)O)O)O)C(=C(C(=C4OC6=CC(=CC(=C6O)O)C(=O)O[C@H]7[C@H]8[C@H]([C@H]9[C@H](O7)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)111-67-53(93)52(92)54-28(105-67)10-102-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)107-54)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)108-55)7-24(74)40(80)45(31)85/h1-9,28-29,52-55,57-58,67-93H,10-11H2/t28-,29-,52-,53-,54-,55-,57+,58-,67-,68+/m1/s1 |
| InChI Key | AAUWQDUMRCWSRC-JQBWUMGISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H48O44 |
| Molecular Weight | 1569.10 g/mol |
| Exact Mass | 1568.1518448 g/mol |
| Topological Polar Surface Area (TPSA) | 744.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(10S,11R,12R,13R,15R)-6-[5-[[(1R,2S,19R,20S,22R)-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]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/9df4baf0-85d2-11ee-9ce1-43ae2c8317cd.jpg "2D Structure of [(10S,11R,12R,13R,15R)-6-[5-[[(1R,2S,19R,20S,22R)-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]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2(7),3,5,19,21-hexaen-13-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 | 98.95% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.61% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.20% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.16% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.95% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.04% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 90.82% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.85% | 83.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.69% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.52% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.15% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.30% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.15% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.75% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.39% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.87% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.13% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.68% | 90.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.46% | 95.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.25% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.97% | 96.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.74% | 80.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.20% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.17% | 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 |
| PubChem | 16143846 |
| LOTUS | LTS0077811 |
| wikiData | Q104908370 |