5,6,7,19,20,21-Hexahydroxy-10,16-dioxo-11,15-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,12,17,19,21-nonaene-2-carboxylic acid
| Internal ID | b729bfdd-c7e8-4842-bd86-281bfc34eb8b |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins |
| IUPAC Name | 5,6,7,19,20,21-hexahydroxy-10,16-dioxo-11,15-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,12,17,19,21-nonaene-2-carboxylic acid |
| SMILES (Canonical) | C1=C2C(=C(C(=C1O)O)O)C3=C(C4=C(C=C3OC2=O)OC(=O)C5=CC(=C(C(=C54)O)O)O)C(=O)O |
| SMILES (Isomeric) | C1=C2C(=C(C(=C1O)O)O)C3=C(C4=C(C=C3OC2=O)OC(=O)C5=CC(=C(C(=C54)O)O)O)C(=O)O |
| InChI | InChI=1S/C21H10O12/c22-6-1-4-10(17(26)15(6)24)12-8(32-20(4)30)3-9-13(14(12)19(28)29)11-5(21(31)33-9)2-7(23)16(25)18(11)27/h1-3,22-27H,(H,28,29) |
| InChI Key | XVPWVHKZTPWXAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H10O12 |
| Molecular Weight | 454.30 g/mol |
| Exact Mass | 454.01722575 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 5,6,7,19,20,21-Hexahydroxy-10,16-dioxo-11,15-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,12,17,19,21-nonaene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d040e8c0-803f-11ee-89d8-19f59ddf7ff1.jpg "2D Structure of 5,6,7,19,20,21-Hexahydroxy-10,16-dioxo-11,15-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,12,17,19,21-nonaene-2-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.84% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 92.27% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.02% | 94.42% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.74% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.14% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.83% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.77% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.41% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.07% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.02% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.88% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.57% | 87.67% |
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.
| Phyllanthus emblica |
| PubChem | 162924128 |
| LOTUS | LTS0019910 |
| wikiData | Q105343075 |