[3,4,5,11,20,21,22-Heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-[[7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-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-14-yl]oxy]benzoate
| Internal ID | 9c6194f0-0495-4275-9b9c-8172c1032300 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-[[7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-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-14-yl]oxy]benzoate |
| SMILES (Canonical) | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)OC8C(OC(C9C8OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)O)CO)OC(=O)C2=CC(=C(C(=C2)O)O)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) | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)OC8C(OC(C9C8OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)O)CO)OC(=O)C2=CC(=C(C(=C2)O)O)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/C75H52O48/c76-12-34-59(61-63(74(111)115-34)121-71(108)20-9-31(85)47(91)54(98)39(20)38-18(69(106)119-61)7-29(83)46(90)53(38)97)117-73(110)22-11-33(114-65(102)14-1-23(77)42(86)24(78)2-14)50(94)57(101)58(22)113-32-10-21-41(56(100)49(32)93)40-19(8-30(84)48(92)55(40)99)70(107)120-62-60-35(116-75(64(62)122-72(21)109)123-66(103)15-3-25(79)43(87)26(80)4-15)13-112-67(104)16-5-27(81)44(88)51(95)36(16)37-17(68(105)118-60)6-28(82)45(89)52(37)96/h1-11,34-35,59-64,74-101,111H,12-13H2 |
| InChI Key | OZVQDJVYMCYPAX-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 | 2.80 |
| There are no found synonyms. |
![2D Structure of [3,4,5,11,20,21,22-Heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-[[7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-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-14-yl]oxy]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4ea35720-86a9-11ee-aacd-5f9a648b2b62.jpg "2D Structure of [3,4,5,11,20,21,22-Heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-[[7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-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-14-yl]oxy]benzoate")
| 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 | 99.15% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.35% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.42% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.23% | 95.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.55% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.68% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.40% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.01% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.59% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.55% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.49% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.49% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.90% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.52% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.13% | 96.61% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.91% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.28% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.15% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 83.13% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.83% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.78% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.59% | 95.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.22% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.55% | 92.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.00% | 91.71% |
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.
| Monochaetum multiflorum |
| PubChem | 163040724 |
| LOTUS | LTS0135257 |
| wikiData | Q105204170 |