(1R,2R,3S,6S,7R,11R,13R)-7-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,3,11-trihydroxy-2-(methoxymethyl)-13-methyl-9-oxatricyclo[5.3.3.01,6]tridecan-8-one
| Internal ID | 0dac4539-2b4f-4e23-bbac-23a1818cd09f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,2R,3S,6S,7R,11R,13R)-7-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,3,11-trihydroxy-2-(methoxymethyl)-13-methyl-9-oxatricyclo[5.3.3.01,6]tridecan-8-one |
| SMILES (Canonical) | CC1CC(C23COC(=O)C1(C2CCC(C3(COC)O)O)CC(C4=COC=C4)O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H]([C@]23COC(=O)[C@]1([C@H]2CC[C@@H]([C@@]3(COC)O)O)C[C@@H](C4=COC=C4)O)O |
| InChI | InChI=1S/C21H30O8/c1-12-7-17(24)20-10-29-18(25)19(12,8-14(22)13-5-6-28-9-13)15(20)3-4-16(23)21(20,26)11-27-2/h5-6,9,12,14-17,22-24,26H,3-4,7-8,10-11H2,1-2H3/t12-,14+,15-,16+,17-,19-,20+,21-/m1/s1 |
| InChI Key | JYCCIAYSKSZWOV-ACEGFODRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O8 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3S,6S,7R,11R,13R)-7-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,3,11-trihydroxy-2-(methoxymethyl)-13-methyl-9-oxatricyclo[5.3.3.01,6]tridecan-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/ee6901f0-8768-11ee-b88e-e12747aed074.jpg "2D Structure of (1R,2R,3S,6S,7R,11R,13R)-7-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,3,11-trihydroxy-2-(methoxymethyl)-13-methyl-9-oxatricyclo[5.3.3.01,6]tridecan-8-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.83% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.72% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.03% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.70% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.65% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.38% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.33% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.20% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.09% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.35% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.53% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.44% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.42% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.26% | 100.00% |
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.
| Teucrium luteum |
| PubChem | 46834562 |
| LOTUS | LTS0091385 |
| wikiData | Q105136913 |