[(11R,12R,14R,37R,38R,40R,57R,58S,63R,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-octadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.611,27.03,8.018,23.029,34.040,57.044,49.050,54.014,63.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-58-yl] 3,4,5-trihydroxybenzoate
Internal ID | 80f71786-1bf6-43e1-a3f0-aa84bdd99399 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(11R,12R,14R,37R,38R,40R,57R,58S,63R,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-octadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.611,27.03,8.018,23.029,34.040,57.044,49.050,54.014,63.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-58-yl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C2C3C(C(C(O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C(C7OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C(=C(C(=C2)C(=O)O3)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
SMILES (Isomeric) | C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)O[C@H]([C@@H]([C@H]7OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C(=C(C(=C2)C(=O)O3)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
InChI | InChI=1S/C68H48O44/c69-21-1-13(2-22(70)37(21)77)59(91)109-55-53-31-11-101-61(93)15-5-25(73)39(79)45(85)33(15)35-17(63(95)107-53)9-29(43(83)47(35)87)104-52-20(8-28(76)42(82)50(52)90)66(98)112-58-56(110-60(92)14-3-23(71)38(78)24(72)4-14)54-32(106-68(58)100)12-102-62(94)16-6-26(74)40(80)46(86)34(16)36-18(64(96)108-54)10-30(44(84)48(36)88)103-51-19(7-27(75)41(81)49(51)89)65(97)111-57(55)67(99)105-31/h1-10,31-32,53-58,67-90,99-100H,11-12H2/t31-,32-,53-,54-,55+,56+,57-,58-,67-,68-/m1/s1 |
InChI Key | YHUCFFIAACFPCP-REWRZFNASA-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) | 733.00 Ų |
XlogP | 2.40 |
There are no found synonyms. |
![2D Structure of [(11R,12R,14R,37R,38R,40R,57R,58S,63R,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-octadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.611,27.03,8.018,23.029,34.040,57.044,49.050,54.014,63.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-58-yl] 3,4,5-trihydroxybenzoate 2D Structure of [(11R,12R,14R,37R,38R,40R,57R,58S,63R,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-octadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.611,27.03,8.018,23.029,34.040,57.044,49.050,54.014,63.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-58-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5cfa8a00-8344-11ee-bc13-23a9636a1a4a.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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.65% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.09% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.84% | 94.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.01% | 83.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 90.05% | 90.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.47% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.35% | 99.23% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.59% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 86.33% | 98.95% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.60% | 83.57% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.19% | 94.73% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.74% | 97.21% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.45% | 95.56% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.94% | 95.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.03% | 99.15% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.67% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.04% | 97.09% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.61% | 92.62% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.36% | 94.42% |
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.
Oenothera laciniata |
PubChem | 162900618 |
LOTUS | LTS0128718 |
wikiData | Q105348615 |