(1R,2R,20R,37S,43R,44S,49S,50R,56R)-7,8,9,12,13,14,25,26,27,30,31,32,35,44,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,42,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.041,46.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,46-hexadecaene-4,17,22,36,52,55-hexone
| Internal ID | 0e82b0bf-297c-4c35-b1fc-7d01c66ecf78 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Complex tannins |
| IUPAC Name | (1R,2R,20R,37S,43R,44S,49S,50R,56R)-7,8,9,12,13,14,25,26,27,30,31,32,35,44,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,42,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.041,46.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,46-hexadecaene-4,17,22,36,52,55-hexone |
| SMILES (Canonical) | C1C(C(OC2=CC3=C(C4C5C6C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C7=C(C(=C(C(=C7O)O)O)C7=C(C(=O)C4(C7C(=O)O5)O3)O)C(=O)O6)O)O)O)C(=C21)O)C1=CC(=C(C(=C1)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H](OC2=CC3=C([C@H]4[C@@H]5[C@@H]6[C@H]7[C@@H](COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C7=C(C(=C(C(=C7O)O)O)C7=C(C(=O)[C@]4([C@@H]7C(=O)O5)O3)O)C(=O)O6)O)O)O)C(=C21)O)C1=CC(=C(C(=C1)O)O)O)O |
| InChI | InChI=1S/C55H36O31/c56-14-1-9(2-15(57)34(14)63)45-19(61)3-10-20(81-45)7-21-26(33(10)62)31-47-48-46-22(8-80-50(75)11-4-16(58)35(64)38(67)23(11)24-12(52(77)83-46)5-17(59)36(65)39(24)68)82-51(76)13-6-18(60)37(66)40(69)25(13)27-29(53(78)85-48)28(42(71)44(73)41(27)70)30-32(54(79)84-47)55(31,86-21)49(74)43(30)72/h1-2,4-7,19,22,31-32,45-48,56-73H,3,8H2/t19-,22+,31-,32-,45+,46+,47+,48-,55-/m0/s1 |
| InChI Key | AULBOXDGSVHFPJ-HITXGMPQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C55H36O31 |
| Molecular Weight | 1192.90 g/mol |
| Exact Mass | 1192.12405435 g/mol |
| Topological Polar Surface Area (TPSA) | 531.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (1R,2R,20R,37S,43R,44S,49S,50R,56R)-7,8,9,12,13,14,25,26,27,30,31,32,35,44,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,42,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.041,46.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,46-hexadecaene-4,17,22,36,52,55-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/19f0cae0-8618-11ee-885b-6f4973cf4a55.jpg "2D Structure of (1R,2R,20R,37S,43R,44S,49S,50R,56R)-7,8,9,12,13,14,25,26,27,30,31,32,35,44,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,42,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.041,46.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,46-hexadecaene-4,17,22,36,52,55-hexone")
| 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 | 99.84% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.79% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 94.21% | 96.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.81% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.41% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.94% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.86% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.61% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.54% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.55% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.39% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.27% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.38% | 96.37% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.73% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.72% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.53% | 96.38% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.78% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.51% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.47% | 96.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.19% | 96.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.22% | 92.88% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.00% | 96.12% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.81% | 91.38% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.30% | 99.35% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.25% | 98.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.00% | 97.05% |
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.
| Psidium guajava |
| PubChem | 162907898 |
| LOTUS | LTS0227202 |
| wikiData | Q104918992 |