Ludongnin B
| Internal ID | 6865b3c6-b51e-4100-a081-848ba98cc3aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,3'aR,5R,6S,7'aR,9R,10S)-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione |
| SMILES (Canonical) | CC1C2CCC3C4(CCCC5(C4C(=O)OC5)C)COC(=O)C3(C2)C1=O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4C(=O)OC5)C)COC(=O)[C@]3(C2)C1=O |
| InChI | InChI=1S/C20H26O5/c1-11-12-4-5-13-19(10-25-17(23)20(13,8-12)15(11)21)7-3-6-18(2)9-24-16(22)14(18)19/h11-14H,3-10H2,1-2H3/t11-,12+,13-,14+,18-,19+,20-/m0/s1 |
| InChI Key | KVVWTQICVCAEKK-YWCNNYCCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.10 |
| spiro[isobenzofuran-4 (1H),4'(3'H)-[1H-7,9a] methanocyclohepta[c]pyran]-1',3,9'(3aH,4'aH)-trione, octahydro-7a,8'-dimethyl |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.62% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.28% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.00% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.47% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.75% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.71% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.57% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.42% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.98% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.74% | 97.14% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.43% | 94.78% |
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.
| Isodon rubescens |
| PubChem | 15922657 |
| LOTUS | LTS0199610 |
| wikiData | Q104403452 |