(4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) octadeca-9,12-dienoate
Internal ID | 0071685d-cc00-4906-9740-e0577f975d81 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) octadeca-9,12-dienoate |
SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C |
SMILES (Isomeric) | CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C |
InChI | InChI=1S/C48H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-29-30-46(7)39(44(41,4)5)28-31-48(9)40(46)27-26-37-38-36-43(2,3)32-33-45(38,6)34-35-47(37,48)8/h14-15,17-18,26,38-41H,10-13,16,19-25,27-36H2,1-9H3 |
InChI Key | GSTPMGXNIQLCGP-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H80O2 |
Molecular Weight | 689.10 g/mol |
Exact Mass | 688.61583179 g/mol |
Topological Polar Surface Area (TPSA) | 26.30 Ų |
XlogP | 16.50 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.61% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.99% | 99.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.68% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.05% | 94.45% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.83% | 95.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.72% | 92.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.68% | 97.25% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.72% | 82.69% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.52% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.05% | 95.89% |
CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.49% | 91.81% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.76% | 95.56% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.50% | 94.33% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.33% | 100.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.34% | 92.62% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.15% | 97.21% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.06% | 92.08% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.61% | 93.03% |
CHEMBL299 | P17252 | Protein kinase C alpha | 81.38% | 98.03% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.14% | 100.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.06% | 93.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.64% | 97.50% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.36% | 85.30% |
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.
Apium graveolens |
PubChem | 73746300 |
LOTUS | LTS0134056 |
wikiData | Q105017752 |