[(1R,2S,19R,20S,22R)-36-[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]-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(37),33,35-dodecaen-20-yl] 3,4,5-trihydroxybenzoate
Internal ID | 6a223b47-e7e3-487c-af28-9ab1294a0f8e |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(1R,2S,19R,20S,22R)-36-[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]-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(37),33,35-dodecaen-20-yl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C6=C5C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C9C7OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)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)OC5=C(C(=C(C6=C5C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)O[C@H]([C@H]9[C@H]7OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)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/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2/t34-,35-,64-,65-,67+,68+,69-,70-,81+,82+/m1/s1 |
InChI Key | FFZOOOCGCNFHAQ-UTIVGCTBSA-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) | 877.00 Ų |
XlogP | 4.20 |
There are no found synonyms. |
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 | 98.50% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.85% | 91.49% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.62% | 95.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.30% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.13% | 94.00% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.74% | 97.21% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.30% | 89.00% |
CHEMBL3194 | P02766 | Transthyretin | 91.20% | 90.71% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.72% | 99.17% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.37% | 83.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.93% | 99.15% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.91% | 96.95% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.26% | 99.23% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.60% | 96.21% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.87% | 90.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.58% | 95.89% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.36% | 95.78% |
CHEMBL2535 | P11166 | Glucose transporter | 82.17% | 98.75% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 81.97% | 96.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.69% | 91.19% |
CHEMBL2581 | P07339 | Cathepsin D | 81.51% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.49% | 94.73% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.04% | 96.00% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.46% | 80.33% |
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 |
Rubus idaeus |
PubChem | 101632066 |
LOTUS | LTS0054370 |
wikiData | Q104389219 |