leonurusoleanolide C
| Internal ID | 006e8820-1e45-40de-ab40-bf5cc3ba9a34 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids > 12-beta-hydroxysteroids |
| IUPAC Name | [(1R,2R,3R,4aR,4bS,7S,8R,10aS,10bR,12aR)-3,7-dihydroxy-1-(hydroxymethyl)-1,1',1',4a,10b-pentamethylspiro[2,3,4,4b,5,7,9,10,10a,11,12,12a-dodecahydrochrysene-8,3'-cyclopentane]-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1(CCC2(C1)CCC3C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O)C)C)C2O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@H]2CC[C@@]5([C@@H]4O)CCC(C5)(C)C)(C[C@H]([C@@H]([C@@]3(C)CO)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C |
| InChI | InChI=1S/C38H54O7/c1-34(2)17-18-38(21-34)16-13-25-24(32(38)43)9-11-29-35(25,3)15-14-30-36(29,4)20-27(41)33(37(30,5)22-39)45-31(42)12-8-23-7-10-26(40)28(19-23)44-6/h7-10,12,19,25,27,29-30,32-33,39-41,43H,11,13-18,20-22H2,1-6H3/b12-8+/t25-,27-,29+,30-,32-,33+,35+,36-,37+,38-/m1/s1 |
| InChI Key | MUHWBCWYHNOFPM-MHYPQKQYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H54O7 |
| Molecular Weight | 622.80 g/mol |
| Exact Mass | 622.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 6.70 |
| CHEMBL2088296 |
| 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 | 99.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.26% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.26% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.18% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.47% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.24% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.62% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.04% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.76% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.21% | 91.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.27% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.51% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.28% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.03% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.82% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.54% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.09% | 94.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.86% | 97.36% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.13% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.27% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.81% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.62% | 98.95% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.23% | 92.95% |
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.
| Leonurus japonicus |
| PubChem | 70697407 |
| LOTUS | LTS0105993 |
| wikiData | Q105172384 |