[(1R)-2-[(6aR,7S,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-1-(furan-3-yl)ethyl] acetate
Internal ID | 4ca6d4cd-8a4c-49c7-879d-d059ed9d6ef2 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | [(1R)-2-[(6aR,7S,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-1-(furan-3-yl)ethyl] acetate |
SMILES (Canonical) | CC1C(CC23COC(=O)C2=CCCC3C1(C)CC(C4=COC=C4)OC(=O)C)O |
SMILES (Isomeric) | C[C@@H]1[C@@H](C[C@@]23COC(=O)C2=CCC[C@@H]3[C@]1(C)C[C@H](C4=COC=C4)OC(=O)C)O |
InChI | InChI=1S/C22H28O6/c1-13-17(24)9-22-12-27-20(25)16(22)5-4-6-19(22)21(13,3)10-18(28-14(2)23)15-7-8-26-11-15/h5,7-8,11,13,17-19,24H,4,6,9-10,12H2,1-3H3/t13-,17-,18-,19-,21-,22-/m1/s1 |
InChI Key | UMHLXQNTRGBKPY-DPDCXRQASA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H28O6 |
Molecular Weight | 388.50 g/mol |
Exact Mass | 388.18858861 g/mol |
Topological Polar Surface Area (TPSA) | 86.00 Ų |
XlogP | 3.10 |
There are no found synonyms. |
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 | 97.75% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.65% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.09% | 97.25% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.19% | 82.69% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.65% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.27% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.07% | 90.17% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.38% | 83.82% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.38% | 94.80% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.59% | 89.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.46% | 96.77% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.41% | 95.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.37% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.61% | 99.23% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.66% | 89.67% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.53% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.11% | 91.19% |
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.
Salvia splendens |
PubChem | 163106183 |
LOTUS | LTS0100881 |
wikiData | Q105275558 |