[3'-(Hydroxymethyl)-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
Internal ID | 377aadf0-d015-4b73-a4eb-41358b1b3ff2 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | [3'-(hydroxymethyl)-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CCC(C(C12COC(=O)C34C2CCC(C3)C(=C)C4=O)CO)(C)C |
SMILES (Isomeric) | CC(=O)OC1CCC(C(C12COC(=O)C34C2CCC(C3)C(=C)C4=O)CO)(C)C |
InChI | InChI=1S/C22H30O6/c1-12-14-5-6-15-21(9-14,18(12)25)19(26)27-11-22(15)16(10-23)20(3,4)8-7-17(22)28-13(2)24/h14-17,23H,1,5-11H2,2-4H3 |
InChI Key | RAWOPLHURKGKQI-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H30O6 |
Molecular Weight | 390.50 g/mol |
Exact Mass | 390.20423867 g/mol |
Topological Polar Surface Area (TPSA) | 89.90 Ų |
XlogP | 2.90 |
476640-22-9 |
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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.55% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.25% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.65% | 100.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.01% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.82% | 97.25% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.19% | 91.19% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.56% | 95.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.24% | 95.89% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.99% | 97.14% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.88% | 97.28% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.23% | 92.62% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.11% | 94.75% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.20% | 92.50% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.80% | 89.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.75% | 94.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.73% | 95.56% |
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 longitubus |
Isodon rubescens |
PubChem | 74822294 |
LOTUS | LTS0251733 |
wikiData | Q105232923 |