2-[[(11R,12R)-12-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid
| Internal ID | 0827823d-e26d-4457-a596-5cbc57bb696d |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-[[(11R,12R)-12-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| SMILES (Canonical) | C1C(C(C(C(O1)(C2C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C2=C(C(=C5O)O)O)C(=O)O3)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H]([C@@H]([C@](O1)([C@@H]2[C@H]3[C@@H](OC(=O)C4=CC(=C(C(=C4C5=C(C2=C(C(=C5O)O)O)C(=O)O3)O)O)O)[C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O |
| InChI | InChI=1S/C53H40O35/c54-14-1-9(2-15(55)29(14)60)48(76)85-21-8-82-49(77)12-6-20(84-42-13(47(74)75)5-18(58)32(63)41(42)72)34(65)37(68)23(12)22-10(3-16(56)30(61)35(22)66)50(78)86-43(21)45-44-28(53(81)46(73)33(64)19(59)7-83-53)27-26(52(80)87-44)25(38(69)40(71)39(27)70)24-11(51(79)88-45)4-17(57)31(62)36(24)67/h1-6,19,21,28,33,43-46,54-73,81H,7-8H2,(H,74,75)/t19-,21-,28+,33+,43-,44+,45+,46+,53-/m1/s1 |
| InChI Key | HNHLBFCERWRSQD-CKKYRAPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H40O35 |
| Molecular Weight | 1236.90 g/mol |
| Exact Mass | 1236.1350130 g/mol |
| Topological Polar Surface Area (TPSA) | 612.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of 2-[[(11R,12R)-12-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a2f97040-858c-11ee-9cc7-fd990d6473c7.jpg "2D Structure of 2-[[(11R,12R)-12-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid")
| 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 | 99.26% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.60% | 95.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.80% | 91.49% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 96.03% | 94.42% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.01% | 83.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.42% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.71% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.83% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.44% | 99.15% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.35% | 96.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.64% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 90.84% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.75% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.29% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.12% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.80% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.75% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.68% | 86.33% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.54% | 95.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.35% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.89% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.79% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.87% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.83% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.54% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.49% | 100.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.44% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.79% | 92.62% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.28% | 96.09% |
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.
| Elaeagnus umbellata |
| PubChem | 162946408 |
| LOTUS | LTS0046403 |
| wikiData | Q105030873 |