[11-Formyl-4,5,6,14,21,22,25,26,30,31,32,46,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18(23),19,21,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl] 3,4,5-trihydroxybenzoate
| Internal ID | e87e4c11-b3c9-4f8a-935e-e9860f39b3ff |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [11-formyl-4,5,6,14,21,22,25,26,30,31,32,46,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18(23),19,21,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C(C(=C9)C(=O)O2)C2=C(C=CC(=C2O)O)C(=O)O1)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C15)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
| SMILES (Isomeric) | C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C(C(=C9)C(=O)O2)C2=C(C=CC(=C2O)O)C(=O)O1)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C15)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
| InChI | InChI=1S/C75H52O47/c76-14-39-62(118-66(102)17-3-27(78)45(88)28(79)4-17)61-36(87)15-111-69(105)20-1-2-26(77)48(91)41(20)44-23(72(108)117-61)13-38(53(96)56(44)99)114-60-25(11-35(86)51(94)58(60)101)74(110)121-65-64(120-67(103)18-5-29(80)46(89)30(81)6-18)63-40(116-75(65)122-68(104)19-7-31(82)47(90)32(83)8-19)16-112-70(106)22-12-37(113-59-24(73(109)115-39)10-34(85)50(93)57(59)100)52(95)55(98)43(22)42-21(71(107)119-63)9-33(84)49(92)54(42)97/h1-14,36,39-40,61-65,75,77-101H,15-16H2 |
| InChI Key | RHSBPCDEKRHOMB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C75H52O47 |
| Molecular Weight | 1705.20 g/mol |
| Exact Mass | 1704.1678888 g/mol |
| Topological Polar Surface Area (TPSA) | 787.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [11-Formyl-4,5,6,14,21,22,25,26,30,31,32,46,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18(23),19,21,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/395777e0-86f6-11ee-95b4-fdf7ff4bc0ed.jpg "2D Structure of [11-Formyl-4,5,6,14,21,22,25,26,30,31,32,46,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18(23),19,21,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.95% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.51% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.39% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.11% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.61% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.43% | 93.40% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.16% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.12% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.67% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.22% | 95.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.38% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.23% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.02% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.92% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.66% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.41% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 86.31% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.85% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.36% | 91.19% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.35% | 80.78% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.27% | 95.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.71% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.19% | 93.04% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.49% | 89.34% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.02% | 96.37% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.95% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.02% | 98.75% |
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.
| Cuphea hyssopifolia |
| Woodfordia fruticosa |
| PubChem | 16197486 |
| LOTUS | LTS0196022 |
| wikiData | Q105236596 |