Isopenicin B
| Internal ID | 2bba0e87-fefd-4bb7-85dd-85f8d3a16439 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Cheilanthane sesterterpenoids |
| IUPAC Name | methyl (5R)-2-[(2S)-2-[(3S,5R,8S,9R,10S,13R,14R,16R)-3-acetyloxy-10-formyl-14-methoxycarbonyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthren-16-yl]propyl]-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxofuran-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H58O11/c1-13-14-15-16-19-40(8)33(47)32(34(48)52-11)28(55-40)22-25(2)41(9)35(49)42(10)26(3)23-30-39(7,44(42,36(41)50)37(51)53-12)20-17-29-38(5,6)31(54-27(4)46)18-21-43(29,30)24-45/h14-16,19,23-25,29-31H,13,17-18,20-22H2,1-12H3/b15-14+,19-16+/t25-,29+,30+,31-,39-,40+,41+,42-,43-,44+/m0/s1 |
| InChI Key | IPRUCLFQELTKPQ-LFFMKDHVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C44H58O11 |
| Molecular Weight | 762.90 g/mol |
| Exact Mass | 762.39791266 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 97.90% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.56% | 94.45% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 96.40% | 96.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.70% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.40% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.06% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.99% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.33% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.15% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.82% | 96.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.63% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.58% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.48% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.91% | 92.88% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.86% | 89.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.80% | 97.14% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.13% | 91.65% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.97% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.54% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.26% | 96.47% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.01% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.75% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.02% | 96.77% |
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 | 146683136 |
| LOTUS | LTS0017807 |
| wikiData | Q105117456 |