[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-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-13-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,11,12,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-13-yl]oxy]-3,4,5-trihydroxybenzoate
| Internal ID | d233a85a-f4c4-4a6b-8333-6a40ee086ae9 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-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-13-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,11,12,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-13-yl]oxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)OC6=C(C(=C(C=C6C(=O)OC7C(C(C8C(O7)COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)OC6=C(C(=C(C=C6C(=O)O[C@H]7[C@@H]([C@H]([C@H]8[C@H](O7)COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-55-34(13-103-62(97)17-7-28(75)42(82)48(88)35(17)36-18(64(99)107-55)8-29(76)43(83)49(36)89)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)112-66(101)21-10-31(78)45(85)52(92)54(21)104-32-11-20-38(51(91)46(32)86)37-19(9-30(77)44(84)50(37)90)65(100)108-56-47(87)33(12-102-63(20)98)105-67(53(56)93)111-61(96)16-5-26(73)41(81)27(74)6-16/h1-11,33-34,47,53,55-58,67-93H,12-13H2/t33-,34-,47-,53-,55-,56+,57+,58-,67+,68+/m1/s1 |
| InChI Key | WDWBAQMVBNTSLS-BVIICAHCSA-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,13S,15R)-3,4,5,21,22,23-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-13-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,11,12,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-13-yl]oxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e2997880-855e-11ee-acc5-4d453de27af1.jpg "2D Structure of [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-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-13-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,11,12,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-13-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.90% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.28% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.27% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.97% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.23% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.16% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 89.51% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.49% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.87% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.83% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.80% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.40% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.38% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.60% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.47% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.18% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.94% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.09% | 94.42% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.77% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.25% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.29% | 95.50% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.49% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.31% | 94.73% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.75% | 97.53% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.64% | 95.78% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.26% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.53% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.27% | 92.62% |
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.
| Euphorbia prostrata |
| PubChem | 16138260 |
| LOTUS | LTS0145896 |
| wikiData | Q105302715 |