Kadangustin B
| Internal ID | 2bb66695-b4e8-44f9-a037-7ba6c60437c0 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(11S,12R,13S,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-yl] acetate |
| SMILES (Canonical) | CC1C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C4C1O)OCO5)OC)OC)OCO3)OC(=O)C)C |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@H]1O)OCO5)OC)OC)OCO3)OC(=O)C)C |
| InChI | InChI=1S/C24H26O9/c1-10-11(2)20(33-12(3)25)14-7-16-22(32-9-30-16)24(28-5)18(14)17-13(19(10)26)6-15-21(23(17)27-4)31-8-29-15/h6-7,10-11,19-20,26H,8-9H2,1-5H3/t10-,11+,19-,20-/m0/s1 |
| InChI Key | RUJHQOHNFCOAFM-VSBNPSRXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H26O9 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.40 |
| ((11S,12R,13S,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-yl) acetate |
| [(11S,12R,13S,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-yl] acetate |
| RefChem:150731 |
| 1013633-20-9 |
| CHEMBL457477 |
| 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 | 97.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.65% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.63% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.70% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.77% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.44% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.37% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.03% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.41% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.25% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.24% | 97.25% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.75% | 82.67% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.15% | 94.80% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.06% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.83% | 99.17% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.59% | 80.96% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.04% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.46% | 100.00% |
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.
| Kadsura angustifolia |
| PubChem | 24862636 |
| LOTUS | LTS0081204 |
| wikiData | Q105245648 |