(9,10-Dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
Internal ID | e5815a1b-21b8-473b-9bab-a1594e77f8bb |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
IUPAC Name | (9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate |
SMILES (Canonical) | CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4)C(=C)C5=O)O)(C)C |
SMILES (Isomeric) | CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4)C(=C)C5=O)O)(C)C |
InChI | InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3 |
InChI Key | TZECSBJPAFKEQJ-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) | 93.10 Ų |
XlogP | 1.80 |
76470-16-1 |
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 | 95.06% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.97% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.13% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 88.93% | 98.95% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.26% | 94.75% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.12% | 92.94% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.61% | 97.25% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.47% | 91.19% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.90% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.14% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.82% | 97.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.71% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.49% | 96.77% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.19% | 97.28% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.69% | 95.56% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.31% | 95.38% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.72% | 95.50% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.44% | 83.82% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.25% | 92.62% |
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 effusus |
Isodon eriocalyx |
Isodon longitubus |
Isodon parvifolius |
Isodon rugosus |
Isodon trichocarpus |
PubChem | 10475500 |
LOTUS | LTS0208061 |
wikiData | Q104888803 |