[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
| Internal ID | e1d80b91-894a-40d4-8b26-34bed83d4cea |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C95)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C95)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(92)109-55-53-34(105-67(100)57(55)111-61(94)16-5-26(73)41(81)27(74)6-16)13-103-63(96)20-11-32(46(86)50(90)38(20)37-19(65(98)107-53)9-30(77)44(84)49(37)89)104-52-21(10-31(78)45(85)51(52)91)66(99)112-58-56(110-60(93)15-3-24(71)40(80)25(72)4-15)54-33(106-68(58)101)12-102-62(95)17-7-28(75)42(82)47(87)35(17)36-18(64(97)108-54)8-29(76)43(83)48(36)88/h1-11,33-34,53-58,67-91,100-101H,12-13H2/t33-,34-,53-,54-,55+,56+,57-,58-,67-,68-/m1/s1 |
| InChI Key | XFWQENOIAWGGIS-SERCGZIASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H50O44 |
| Molecular Weight | 1571.10 g/mol |
| Exact Mass | 1570.1674948 g/mol |
| Topological Polar Surface Area (TPSA) | 744.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/0165b900-883d-11ee-b227-9f8499705840.jpg "2D Structure of [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-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 | 99.12% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.37% | 83.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.04% | 97.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.29% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.23% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.33% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.45% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 89.44% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.00% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.62% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.50% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.76% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.63% | 83.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.38% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.29% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.18% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.67% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.20% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.17% | 96.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.00% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.74% | 91.19% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 82.13% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.59% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.60% | 100.00% |
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.
| Camptotheca acuminata |
| Eucalyptus alba |
| Oenothera laciniata |
| PubChem | 163022360 |
| LOTUS | LTS0197804 |
| wikiData | Q105327342 |