[(1S,3R,4R,8S,9R,10R,13R,14R,16R)-3,4,9,14-tetrahydroxy-5,5,9,14-tetramethyl-6-oxo-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
Internal ID | e0834865-1bdd-4b14-944e-f07cc21f5351 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids |
IUPAC Name | [(1S,3R,4R,8S,9R,10R,13R,14R,16R)-3,4,9,14-tetrahydroxy-5,5,9,14-tetramethyl-6-oxo-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
SMILES (Canonical) | CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(=O)C4(C)C)O)O)CC2(C)O |
SMILES (Isomeric) | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)CC(=O)C4(C)C)O)O)C[C@@]2(C)O |
InChI | InChI=1S/C22H34O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-14,16-17,25-28H,6-10H2,1-5H3/t12-,13+,14+,16-,17-,19-,20-,21+,22+/m1/s1 |
InChI Key | LOTVLPWIGMLKMS-CFPPUZOESA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H34O7 |
Molecular Weight | 410.50 g/mol |
Exact Mass | 410.23045342 g/mol |
Topological Polar Surface Area (TPSA) | 124.00 Ų |
XlogP | -0.10 |
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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.59% | 83.82% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.80% | 91.11% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.13% | 91.19% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.79% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.42% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.14% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.13% | 97.25% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.06% | 96.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.80% | 85.14% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.47% | 93.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.12% | 97.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.87% | 96.77% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.56% | 91.24% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.43% | 99.23% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.41% | 94.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.21% | 92.94% |
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.
Kalmia angustifolia |
PubChem | 101297670 |
LOTUS | LTS0019672 |
wikiData | Q105154921 |