Pestalustaine B
| Internal ID | 81a55078-d0b9-4f2c-bd75-0d037fd5044b |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins |
| IUPAC Name | (11S,12S,15R)-15-[(1S,2S)-1,2-dihydroxypent-3-enyl]-5-hydroxy-3,12-dimethyl-8,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,5,13-pentaen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O6/c1-4-5-13(23)19(24)21-7-6-10(2)17(21)16-18(27-21)15-11(3)8-12(22)9-14(15)26-20(16)25/h4-10,13,17,19,22-24H,1-3H3/t10-,13-,17-,19-,21+/m0/s1 |
| InChI Key | UOSOGOPJUWRLRY-LXIGTFCUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.90 |
| (11S,12S,15R)-15-[(1S,2S)-1,2-dihydroxypent-3-enyl]-5-hydroxy-3,12-dimethyl-8,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,5,13-pentaen-9-one |
| (11S,12S,15R)-15-((1S,2S)-1,2-dihydroxypent-3-enyl)-5-hydroxy-3,12-dimethyl-8,16-dioxatetracyclo(8.6.0.02,7.011,15)hexadeca-1(10),2(7),3,5,13-pentaen-9-one |
| RefChem:172087 |
| CHEBI:217881 |
| 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 | 98.74% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.18% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.52% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.35% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.71% | 91.49% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.11% | 93.18% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.99% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.47% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.84% | 93.65% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.01% | 95.58% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.11% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.99% | 90.71% |
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.
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| There are no matching plants. |
| PubChem | 139591246 |
| LOTUS | LTS0121989 |
| wikiData | Q105276559 |