Calbistrin A
| Internal ID | df52d86f-3c94-456b-87e3-6ddd0c7159e4 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (2E,4E,6E,8E)-12-[[(3R,4aS,8R,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H40O8/c1-18(10-8-12-25(33)34)9-7-11-20(3)28(36)21(4)29(37)38-23-16-19(2)15-22-13-14-30(5)31(6,27(22)23)24(32)17-26(35)39-30/h7-15,19,21,23,26-28,35-36H,16-17H2,1-6H3,(H,33,34)/b9-7+,12-8+,18-10+,20-11+/t19-,21?,23-,26+,27+,28?,30-,31+/m0/s1 |
| InChI Key | YKPRQPBIYQBKND-IXBFLDGTSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C31H40O8 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 4.00 |
| 147384-55-2 |
| 2,4,6,8-Dodecatetraenedioic acid, 10-hydroxy-5,9,11-trimethyl-, 12-(2,3,4a,8,9,10,10a,10b-octahydro-3-hydroxy-4a,8,10b-trimethyl-1-oxo-1H-naphtho(2,1-b)pyran-10-yl) ester |
| (2E,4E,6E,8E)-12-[[(3R,4aS,8R,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxo-dodeca-2,4,6,8-tetraenoic acid |
| 2,4,6,8-Dodecatetraenedioic acid, 10-hydroxy-5,9,11-trimethyl-,12-(2,3,4a,8,9,10,10a,10b-octahydro-3-hydroxy-4a,8,10b-trimethyl--1-oxo-1H-naphtho(2,1-b)pyran-10-yl) ester |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.44% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.98% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.30% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.88% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.37% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.05% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.63% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.76% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.35% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.03% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.98% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.73% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.26% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.30% | 91.49% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 82.71% | 91.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.19% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.54% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.25% | 93.56% |
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.
| There are no matching plants. |
| PubChem | 6438423 |
| LOTUS | LTS0217155 |
| wikiData | Q105349827 |