[(5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-9,17,19,21-tetrahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl] (E)-3-phenylprop-2-enoate
| Internal ID | f75424f8-461f-4276-aaec-c5069808829e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | [(5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-9,17,19,21-tetrahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C=CC8=CC=CC=C8 |
| SMILES (Isomeric) | C1[C@H]([C@H](OC2=C1C(=CC3=C2C4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)/C=C/C8=CC=CC=C8 |
| InChI | InChI=1S/C39H30O13/c40-21-14-28(46)33-29(15-21)51-39(20-8-10-24(42)27(45)13-20)38(48)35(33)34-30(52-39)17-25(43)22-16-31(49-32(47)11-6-18-4-2-1-3-5-18)36(50-37(22)34)19-7-9-23(41)26(44)12-19/h1-15,17,31,35-36,38,40-46,48H,16H2/b11-6+/t31-,35?,36-,38-,39+/m1/s1 |
| InChI Key | CUSOOPMZIJVVAK-ODBHLTKXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H30O13 |
| Molecular Weight | 706.60 g/mol |
| Exact Mass | 706.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-9,17,19,21-tetrahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a4d5b800-83f1-11ee-a853-a1ad0bb8caba.jpg "2D Structure of [(5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-9,17,19,21-tetrahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl] (E)-3-phenylprop-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 | 99.74% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.84% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.03% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.14% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.80% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 92.30% | 90.71% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.64% | 97.93% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.16% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.99% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.64% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.06% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.45% | 90.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.16% | 96.37% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.70% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.57% | 96.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.93% | 99.35% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.74% | 83.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.39% | 97.53% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.95% | 99.15% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.94% | 89.67% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.82% | 94.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.25% | 99.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.93% | 85.31% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.61% | 97.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.30% | 94.45% |
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.
| Ormosia sumatrana |
| PubChem | 101366068 |
| LOTUS | LTS0201590 |
| wikiData | Q104970461 |