(1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
| Internal ID | 6c8ac1a8-55bf-4c7d-8bd6-bfcd696be461 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one |
| SMILES (Canonical) | CC12CCCC3(C1CC(C45C3CC(CC4)C(=C)C5O)O)COC2=O |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]3([C@H]1C[C@H]([C@]45[C@@H]3C[C@H](CC4)C(=C)[C@@H]5O)O)COC2=O |
| InChI | InChI=1S/C20H28O4/c1-11-12-4-7-20(16(11)22)14(8-12)19-6-3-5-18(2,17(23)24-10-19)13(19)9-15(20)21/h12-16,21-22H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,18+,19-,20+/m0/s1 |
| InChI Key | YCDLVBJHTHGAOX-CYOFNVAGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/090ca310-8568-11ee-bea6-b3511e8a6d4f.jpg "2D Structure of (1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one")
| 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 | 95.37% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.93% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.82% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.08% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.51% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.24% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.59% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.81% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.76% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.86% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.43% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.34% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.10% | 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.
| Spiraea japonica |
| PubChem | 102317158 |
| LOTUS | LTS0082867 |
| wikiData | Q105346215 |