(16S,17R)-17-(3,4-dihydroxyphenyl)-5,6,16-trihydroxy-2,12,18-trioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,13,19-heptaen-11-one
| Internal ID | a4b581b3-b3fb-4227-9f8b-a59fb19dcd8e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
| IUPAC Name | (16S,17R)-17-(3,4-dihydroxyphenyl)-5,6,16-trihydroxy-2,12,18-trioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,13,19-heptaen-11-one |
| SMILES (Canonical) | C1C(C(OC2=CC3=C4C(=CC(=O)OC4=C21)C5=CC(=C(C=C5O3)O)O)C6=CC(=C(C=C6)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H](OC2=CC3=C4C(=CC(=O)OC4=C21)C5=CC(=C(C=C5O3)O)O)C6=CC(=C(C=C6)O)O)O |
| InChI | InChI=1S/C24H16O9/c25-13-2-1-9(3-14(13)26)23-17(29)5-12-19(32-23)8-20-22-11(6-21(30)33-24(12)22)10-4-15(27)16(28)7-18(10)31-20/h1-4,6-8,17,23,25-29H,5H2/t17-,23+/m0/s1 |
| InChI Key | UZKYBGJWZRFMHC-GAJHUEQPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H16O9 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (16S,17R)-17-(3,4-dihydroxyphenyl)-5,6,16-trihydroxy-2,12,18-trioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,13,19-heptaen-11-one](https://plantaedb.com/storage/docs/compounds/2023/07/61f38e00-2545-11ee-b922-d75bfe152e63.jpg "2D Structure of (16S,17R)-17-(3,4-dihydroxyphenyl)-5,6,16-trihydroxy-2,12,18-trioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,13,19-heptaen-11-one")
| 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 | 99.63% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.86% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.99% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.62% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.15% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.98% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.90% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.90% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.61% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.09% | 94.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.19% | 95.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.11% | 96.00% |
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.
| Brosimum acutifolium |
| Flacourtia indica |
| PubChem | 10366382 |
| NPASS | NPC8712 |
| ChEMBL | CHEMBL2316617 |
| LOTUS | LTS0200614 |
| wikiData | Q105282275 |