2-[[(11S,12R)-12-[(14R,15S,19S)-19-[6-[[(10S,11S)-10-[(1S,2R)-2-carboxy-1-hydroxy-2-(3,4,5-trihydroxybenzoyl)oxyethyl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-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 | d2d7e99a-cb53-461e-9882-fc51735a7f59 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-[[(11S,12R)-12-[(14R,15S,19S)-19-[6-[[(10S,11S)-10-[(1S,2R)-2-carboxy-1-hydroxy-2-(3,4,5-trihydroxybenzoyl)oxyethyl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-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(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O)O)O)O)C5C6C(C7=C(C(=C(C(=C7C(=O)O6)C8=C(C(=C(C=C8C(=O)O5)O)O)O)O)O)O)C9=C(C(=C(C=C9C(=O)OC1COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)OC1C(C(C(=O)O)OC(=O)C1=CC(=C(C(=C1)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]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O)O)O)O)[C@H]5[C@@H]6[C@H](C7=C(C(=C(C(=C7C(=O)O6)C8=C(C(=C(C=C8C(=O)O5)O)O)O)O)O)O)C9=C(C(=C(C=C9C(=O)O[C@H]1COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O[C@H]1[C@@H]([C@H](C(=O)O)OC(=O)C1=CC(=C(C(=C1)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/C82H56O53/c83-23-1-14(2-24(84)46(23)93)74(117)129-35-13-127-77(120)21-11-33(128-66-22(72(113)114)10-32(92)53(100)64(66)111)54(101)60(107)39(21)38-18(7-29(89)50(97)57(38)104)80(123)132-68(35)71-69-44(43-45(82(125)133-69)42(61(108)63(110)62(43)109)40-19(81(124)135-71)8-30(90)51(98)58(40)105)41-20(9-31(91)52(99)59(41)106)78(121)130-34-12-126-76(119)16-5-27(87)48(95)55(102)36(16)37-17(6-28(88)49(96)56(37)103)79(122)131-67(34)65(112)70(73(115)116)134-75(118)15-3-25(85)47(94)26(86)4-15/h1-11,34-35,44,65,67-71,83-112H,12-13H2,(H,113,114)(H,115,116)/t34-,35-,44-,65-,67+,68+,69-,70+,71-/m0/s1 |
| InChI Key | AJXLJCPDSNUZTO-NMAFBMMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C82H56O53 |
| Molecular Weight | 1889.30 g/mol |
| Exact Mass | 1888.1686766 g/mol |
| Topological Polar Surface Area (TPSA) | 927.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of 2-[[(11S,12R)-12-[(14R,15S,19S)-19-[6-[[(10S,11S)-10-[(1S,2R)-2-carboxy-1-hydroxy-2-(3,4,5-trihydroxybenzoyl)oxyethyl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-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/b96f1fc0-83c7-11ee-8a68-b7e2cf9315a4.jpg "2D Structure of 2-[[(11S,12R)-12-[(14R,15S,19S)-19-[6-[[(10S,11S)-10-[(1S,2R)-2-carboxy-1-hydroxy-2-(3,4,5-trihydroxybenzoyl)oxyethyl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.66% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.65% | 99.15% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.36% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.66% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.39% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.44% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.29% | 99.23% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 92.90% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.78% | 96.38% |
| CHEMBL3194 | P02766 | Transthyretin | 92.50% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.36% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.82% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.10% | 93.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.98% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.53% | 94.42% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 87.16% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.67% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.20% | 85.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.00% | 95.56% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.81% | 95.52% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.02% | 95.78% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.62% | 97.31% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.88% | 97.53% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.21% | 92.98% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.87% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.68% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.33% | 97.09% |
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 | 100936653 |
| LOTUS | LTS0150259 |
| wikiData | Q104913450 |