9,10,11,27,28,29,32,33,34-Nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid
| Internal ID | 126a6abf-bef5-4299-80e4-8b9a7e1b3b80 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid |
| SMILES (Canonical) | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6C(OC(=O)C=C6C(=O)O3)C(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6C(OC(=O)C=C6C(=O)O3)C(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)36(57)68-41-34-33-31(65-40(61)12-6-19(47)64-32(35(55)56)23(12)22-11(39(60)67-34)5-17(46)27(51)30(22)54)18(63-41)7-62-37(58)9-3-15(44)25(49)28(52)20(9)21-10(38(59)66-33)4-16(45)26(50)29(21)53/h1-6,18,23,31-34,41-46,48-54H,7H2,(H,55,56) |
| InChI Key | WYUXUOKOWFMOCI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H28O27 |
| Molecular Weight | 952.60 g/mol |
| Exact Mass | 952.08179561 g/mol |
| Topological Polar Surface Area (TPSA) | 447.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 9,10,11,27,28,29,32,33,34-Nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c7d387a0-85da-11ee-ae72-0d0b59f8692a.jpg "2D Structure of 9,10,11,27,28,29,32,33,34-Nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.77% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.06% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.96% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.70% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.93% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.74% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.56% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.72% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.27% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 87.34% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.50% | 83.57% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.09% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.98% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.62% | 95.89% |
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.
| Geranium thunbergii |
| Phyllanthus amarus |
| PubChem | 73109649 |
| LOTUS | LTS0238876 |
| wikiData | Q105322745 |