[(1R,2R,3S,4R,6R,7S,8S)-7-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,3,6-trimethyl-10-oxo-4-tricyclo[5.3.1.03,8]undecanyl] acetate
Internal ID | 4158aa4a-2f17-4757-8c14-bb071829a272 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
IUPAC Name | [(1R,2R,3S,4R,6R,7S,8S)-7-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,3,6-trimethyl-10-oxo-4-tricyclo[5.3.1.03,8]undecanyl] acetate |
SMILES (Canonical) | CC1CC(C2(C(C3CC1(C2CC3=O)CCC(C)(C=C)O)C)C)OC(=O)C |
SMILES (Isomeric) | C[C@@H]1C[C@H]([C@]2([C@@H]([C@H]3C[C@@]1([C@@H]2CC3=O)CC[C@@](C)(C=C)O)C)C)OC(=O)C |
InChI | InChI=1S/C22H34O4/c1-7-20(5,25)8-9-22-12-16-14(3)21(6,18(22)11-17(16)24)19(10-13(22)2)26-15(4)23/h7,13-14,16,18-19,25H,1,8-12H2,2-6H3/t13-,14-,16-,18-,19-,20-,21+,22+/m1/s1 |
InChI Key | DXGGRLDIHZOBSZ-BVRKHBKSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H34O4 |
Molecular Weight | 362.50 g/mol |
Exact Mass | 362.24570956 g/mol |
Topological Polar Surface Area (TPSA) | 63.60 Ų |
XlogP | 3.40 |
There are no found synonyms. |
![2D Structure of [(1R,2R,3S,4R,6R,7S,8S)-7-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,3,6-trimethyl-10-oxo-4-tricyclo[5.3.1.03,8]undecanyl] acetate 2D Structure of [(1R,2R,3S,4R,6R,7S,8S)-7-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,3,6-trimethyl-10-oxo-4-tricyclo[5.3.1.03,8]undecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f9a1bb00-879a-11ee-9c13-c353105ad68a.jpg)
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 | 95.85% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.70% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.23% | 96.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.09% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.91% | 90.93% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.55% | 91.19% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.03% | 85.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.45% | 91.07% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.69% | 100.00% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.63% | 97.05% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.29% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.24% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.22% | 89.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 81.39% | 97.79% |
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.
Stevia salicifolia |
PubChem | 163006743 |
LOTUS | LTS0266778 |
wikiData | Q104990992 |