[(1R,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] propanoate
| Internal ID | cb36e2bf-fe21-4cb1-a953-3ff89eeb3880 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1R,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] propanoate |
| SMILES (Canonical) | CCC(=O)OC1C(C(CC2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C |
| SMILES (Isomeric) | CCC(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=O)[C@]23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C |
| InChI | InChI=1S/C25H28O8/c1-6-18(26)33-20-13(3)12(2)7-14-8-16(28-4)22(29-5)24(27)25(14)10-30-23-19(25)15(20)9-17-21(23)32-11-31-17/h8-9,12-13,20H,6-7,10-11H2,1-5H3/t12-,13-,20-,25-/m1/s1 |
| InChI Key | KHQMXOUCRGMHIQ-WHTXOIOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O8 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 89.50 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1R,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4c7868f0-86b7-11ee-9795-8fbc81d98fd5.jpg "2D Structure of [(1R,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.70% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.38% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.86% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.81% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.79% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.38% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.35% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.86% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.61% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.37% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.78% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.14% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.58% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.34% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.42% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.17% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.77% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.54% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.32% | 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.
| Kadsura coccinea |
| PubChem | 162934944 |
| LOTUS | LTS0197348 |
| wikiData | Q105141292 |