Penerpene B
| Internal ID | faf15672-6826-4571-ae03-ae780b3d8cd4 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one |
| SMILES (Canonical) | CC1(C(C2=NC3=C4C(=C2O1)C(=O)CCC4(C5(C(C3)CC6=C5NC7=CC=CC=C67)C)C)O)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)C3=C4C(=NC(=C31)C[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C)[C@H](C(O4)(C)C)O |
| InChI | InChI=1S/C27H28N2O3/c1-25(2)24(31)21-22(32-25)19-18(30)9-10-26(3)20(19)17(28-21)12-13-11-15-14-7-5-6-8-16(14)29-23(15)27(13,26)4/h5-8,13,24,29,31H,9-12H2,1-4H3/t13-,24-,26+,27-/m1/s1 |
| InChI Key | NDZADURMHLAAAV-KWJMJWPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28N2O3 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.20999276 g/mol |
| Topological Polar Surface Area (TPSA) | 75.20 Ų |
| XlogP | 3.70 |
| Penerpene B |
| BDBM50589178 |
| 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 | 98.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.85% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.49% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.22% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.11% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.03% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.38% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.33% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.50% | 96.39% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.00% | 94.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.74% | 80.96% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.56% | 94.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.44% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.08% | 92.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.15% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.01% | 93.99% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.05% | 96.67% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.00% | 96.00% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.87% | 85.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.54% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.18% | 94.08% |
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.
| Dryopteris crassirhizoma |
| Dryopteris villarii |
| PubChem | 146683211 |
| LOTUS | LTS0203960 |
| wikiData | Q104919887 |