[3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-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-12-yl] 2-[(7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl)oxy]-3,4,5-trihydroxybenzoate
| Internal ID | 41387b01-02cd-401f-841d-82689156db4d |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-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-12-yl] 2-[(7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl)oxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OC9C(C1C(COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)OC9OC(=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 |
| SMILES (Isomeric) | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OC9C(C1C(COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)OC9OC(=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 |
| InChI | InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)119-62-60-35(13-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(70(107)118-60)6-28(81)45(89)52(37)96)116-75(123-66(103)15-3-25(78)43(87)26(79)4-15)64(62)122-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-18(7-29(82)48(92)55(40)99)69(106)117-59-34(12-112-68(21)105)115-74(111)63-61(59)120-71(108)19-8-30(83)46(90)53(97)38(19)39-20(72(109)121-63)9-31(84)47(91)54(39)98/h1-11,34-35,59-64,74-101,111H,12-13H2 |
| InChI Key | DHSNCFWMRQXVQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C75H52O48 |
| Molecular Weight | 1721.20 g/mol |
| Exact Mass | 1720.1628034 g/mol |
| Topological Polar Surface Area (TPSA) | 811.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-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-12-yl] 2-[(7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl)oxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/20563150-859d-11ee-9523-b12c72e8d1a4.jpg "2D Structure of [3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-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-12-yl] 2-[(7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-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 | 98.66% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.43% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.40% | 83.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.33% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.53% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.76% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.28% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.23% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 88.25% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.13% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.51% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.86% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.97% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.73% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.76% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.76% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.70% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.32% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.98% | 96.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.26% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.98% | 94.73% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.59% | 96.00% |
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.
| Camellia oleifera |
| PubChem | 163046469 |
| LOTUS | LTS0086844 |
| wikiData | Q104980810 |