4,5,6,12,20,21,22,25,26,37,38,41,42,43,55,56,57,63-Octadecahydroxy-2,10,13,16,28,35,47,50,61-nonaoxatridecacyclo[50.10.2.03,8.011,49.014,48.018,23.024,33.027,32.030,39.031,36.040,45.053,62.054,59]tetrahexaconta-1(63),3,5,7,18,20,22,24,26,30,32,36,38,40,42,44,52(64),53(62),54,56,58-henicosaene-9,17,29,34,46,51,60-heptone
| Internal ID | ab365647-3857-48f2-9a81-b97b93818a86 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 4,5,6,12,20,21,22,25,26,37,38,41,42,43,55,56,57,63-octadecahydroxy-2,10,13,16,28,35,47,50,61-nonaoxatridecacyclo[50.10.2.03,8.011,49.014,48.018,23.024,33.027,32.030,39.031,36.040,45.053,62.054,59]tetrahexaconta-1(63),3,5,7,18,20,22,24,26,30,32,36,38,40,42,44,52(64),53(62),54,56,58-henicosaene-9,17,29,34,46,51,60-heptone |
| SMILES (Canonical) | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C=C(C6=C5OC(=O)C7=CC(=C(C(=C76)O)O)O)C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C2C3=C9C(=O)OC4=C(C(=C(C5=C(C(=C(C=C5C(=O)O1)O)O)O)C(=C34)C(=O)O2)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C=C(C6=C5OC(=O)C7=CC(=C(C(=C76)O)O)O)C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C2C3=C9C(=O)OC4=C(C(=C(C5=C(C(=C(C=C5C(=O)O1)O)O)O)C(=C34)C(=O)O2)O)O)O)O)O)O)O |
| InChI | InChI=1S/C55H30O34/c56-12-1-7-19(33(66)29(12)62)22-26-24-25-27(54(79)86-43(24)38(71)35(22)68)23(36(69)39(72)44(25)85-53(26)78)20-9(3-14(58)30(63)34(20)67)49(74)84-42-17(6-81-48(7)73)82-55(80)47-46(42)88-51(76)10-4-16(60)41(83-40-11(52(77)89-47)5-15(59)31(64)37(40)70)45-21(10)18-8(50(75)87-45)2-13(57)28(61)32(18)65/h1-5,17,42,46-47,55-72,80H,6H2 |
| InChI Key | MLBNOYSFHXHCOV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H30O34 |
| Molecular Weight | 1234.80 g/mol |
| Exact Mass | 1234.0618480 g/mol |
| Topological Polar Surface Area (TPSA) | 567.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 4,5,6,12,20,21,22,25,26,37,38,41,42,43,55,56,57,63-Octadecahydroxy-2,10,13,16,28,35,47,50,61-nonaoxatridecacyclo[50.10.2.03,8.011,49.014,48.018,23.024,33.027,32.030,39.031,36.040,45.053,62.054,59]tetrahexaconta-1(63),3,5,7,18,20,22,24,26,30,32,36,38,40,42,44,52(64),53(62),54,56,58-henicosaene-9,17,29,34,46,51,60-heptone](https://plantaedb.com/storage/docs/compounds/2023/11/d81dbff0-85b7-11ee-acdf-d1066f56ce56.jpg "2D Structure of 4,5,6,12,20,21,22,25,26,37,38,41,42,43,55,56,57,63-Octadecahydroxy-2,10,13,16,28,35,47,50,61-nonaoxatridecacyclo[50.10.2.03,8.011,49.014,48.018,23.024,33.027,32.030,39.031,36.040,45.053,62.054,59]tetrahexaconta-1(63),3,5,7,18,20,22,24,26,30,32,36,38,40,42,44,52(64),53(62),54,56,58-henicosaene-9,17,29,34,46,51,60-heptone")
| 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 | 98.97% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.70% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.24% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.11% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.10% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.87% | 89.63% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.79% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.64% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.70% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.37% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.78% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.33% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.86% | 91.38% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.70% | 97.21% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.41% | 97.31% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.41% | 96.00% |
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.
| Terminalia catappa |
| PubChem | 152772167 |
| LOTUS | LTS0096808 |
| wikiData | Q105166439 |