[(10S,11S,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | c490bf71-3127-436f-b292-d6972af63a2f |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10S,11S,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C=CC3=CC=C(C=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC=C(C=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C29H24O16/c30-11-4-1-10(2-5-11)3-6-17(33)44-29-25(39)24(38)26-16(43-29)9-42-27(40)12-7-14(31)20(34)22(36)18(12)19-13(28(41)45-26)8-15(32)21(35)23(19)37/h1-8,16,24-26,29-32,34-39H,9H2/b6-3+/t16-,24+,25-,26-,29+/m1/s1 |
| InChI Key | PKUIQPGQNIMHEJ-RSPMOOEPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H24O16 |
| Molecular Weight | 628.50 g/mol |
| Exact Mass | 628.10643467 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [(10S,11S,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/282123e0-86ba-11ee-b546-77679590c745.jpg "2D Structure of [(10S,11S,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate")
| 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 | 99.57% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.04% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.01% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.52% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 93.80% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.38% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.87% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.08% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.65% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.59% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.26% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.07% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.82% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.66% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.27% | 99.23% |
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.
| Balanophora fungosa |
| PubChem | 163191241 |
| LOTUS | LTS0186048 |
| wikiData | Q105210666 |