[(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] 2-[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32,34,36-dodecaen-15-yl]-3,4,5-trihydroxybenzoate
Internal ID | b5037517-0f78-4fcc-b1f3-8b82cb6d82f4 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(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] 2-[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32,34,36-dodecaen-15-yl]-3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=C(C6=C(C(=C(C=C6C(=O)O3)O)O)O)C(=C(C(=C5C7=C(C(=C(C=C7C(=O)OC8C9C(C2C(O8)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)O9)O)O)O)O)O)O)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 |
SMILES (Isomeric) | C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=C(C6=C(C(=C(C=C6C(=O)O3)O)O)O)C(=C(C(=C5C7=C(C(=C(C=C7C(=O)O[C@H]8[C@H]9[C@H]([C@H]2[C@H](O8)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)O9)O)O)O)O)O)O)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 |
InChI | InChI=1S/C82H54O52/c83-22-1-13(2-23(84)45(22)93)71(113)133-81-70-68(66-32(125-81)11-123-72(114)14-3-24(85)46(94)54(102)34(14)37-17(75(117)128-66)6-27(88)49(97)57(37)105)130-77(119)20-9-30(91)52(100)60(108)40(20)42-44(80(122)132-70)43(63(111)64(112)62(42)110)41-21(10-31(92)53(101)61(41)109)79(121)134-82-69-67(129-76(118)18-7-28(89)50(98)58(106)38(18)39-19(78(120)131-69)8-29(90)51(99)59(39)107)65-33(126-82)12-124-73(115)15-4-25(86)47(95)55(103)35(15)36-16(74(116)127-65)5-26(87)48(96)56(36)104/h1-10,32-33,65-70,81-112H,11-12H2/t32-,33-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 |
InChI Key | YQXGMCISEUTANJ-ZHJPOWQTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C82H54O52 |
Molecular Weight | 1871.30 g/mol |
Exact Mass | 1870.1581119 g/mol |
Topological Polar Surface Area (TPSA) | 888.00 Ų |
XlogP | 3.90 |
There are no found synonyms. |
![2D Structure of [(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] 2-[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32,34,36-dodecaen-15-yl]-3,4,5-trihydroxybenzoate 2D Structure of [(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] 2-[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32,34,36-dodecaen-15-yl]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f5337b30-85f3-11ee-8a3e-6d3a0f57be14.jpg)
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 | 98.73% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.62% | 91.49% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.51% | 95.17% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.22% | 83.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.14% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 91.02% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.59% | 89.00% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.15% | 96.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.11% | 99.23% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.47% | 97.21% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.05% | 94.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.86% | 96.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.58% | 99.17% |
CHEMBL3194 | P02766 | Transthyretin | 86.40% | 90.71% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.01% | 99.15% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.73% | 96.21% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.09% | 91.19% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.87% | 97.36% |
CHEMBL2535 | P11166 | Glucose transporter | 83.41% | 98.75% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.99% | 94.73% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.67% | 95.56% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.90% | 89.34% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 81.81% | 96.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 80.62% | 100.00% |
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.
Rhoiptelea chiliantha |
PubChem | 101933622 |
LOTUS | LTS0096494 |
wikiData | Q105352629 |