(12R,13R,14S)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-one
| Internal ID | 483244fa-d248-44a2-bd1b-6733b87887ae |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (12R,13R,14S)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-one |
| SMILES (Canonical) | CC1C(C(=O)C2=CC3=C(C(=C2C4=C(C5=C(C=C4C1O)OCO5)OC)OC)OCO3)C |
| SMILES (Isomeric) | C[C@@H]1[C@H](C(=O)C2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@H]1O)OCO5)OC)OC)OCO3)C |
| InChI | InChI=1S/C22H22O8/c1-9-10(2)18(24)12-6-14-20(30-8-28-14)22(26-4)16(12)15-11(17(9)23)5-13-19(21(15)25-3)29-7-27-13/h5-6,9-10,17,23H,7-8H2,1-4H3/t9-,10-,17+/m1/s1 |
| InChI Key | SEBKCRYGYKNELU-YHTYYEMMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O8 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (12R,13R,14S)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/fbcdbcf0-8643-11ee-8bc1-213e810a0378.jpg "2D Structure of (12R,13R,14S)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.73% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.81% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.09% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.61% | 89.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 87.90% | 82.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.44% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.92% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.65% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.89% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.56% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.79% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.51% | 90.71% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.08% | 80.96% |
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 angustifolia |
| PubChem | 162872102 |
| LOTUS | LTS0061240 |
| wikiData | Q105250994 |