[(3S,3aR,4R,6R,6aS,7R,8R,9bS)-6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
Internal ID | 054a4e46-13df-4509-a407-570ba972b85a |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
IUPAC Name | [(3S,3aR,4R,6R,6aS,7R,8R,9bS)-6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate |
SMILES (Canonical) | CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)O)(C(C(=O)O3)(C)O)O |
SMILES (Isomeric) | CCCCCCCC(=O)O[C@@H]1[C@@H]2C(=C([C@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@@H](C[C@@]2(C)OC(=O)C)O)([C@](C(=O)O3)(C)O)O |
InChI | InChI=1S/C30H44O11/c1-8-10-11-12-13-14-20(33)38-24-22-21(17(4)23(24)39-26(34)16(3)9-2)25-30(37,29(7,36)27(35)40-25)19(32)15-28(22,6)41-18(5)31/h9,19,22-25,32,36-37H,8,10-15H2,1-7H3/b16-9-/t19-,22+,23-,24-,25+,28-,29-,30-/m1/s1 |
InChI Key | UBPDDZPGODTCDF-DFCLTGELSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H44O11 |
Molecular Weight | 580.70 g/mol |
Exact Mass | 580.28836222 g/mol |
Topological Polar Surface Area (TPSA) | 166.00 Ų |
XlogP | 2.20 |
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 | 97.63% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.75% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.15% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.85% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.58% | 92.50% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.02% | 90.17% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.70% | 97.79% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.78% | 93.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.74% | 86.33% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.34% | 96.95% |
CHEMBL299 | P17252 | Protein kinase C alpha | 87.23% | 98.03% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.82% | 91.24% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.36% | 100.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.22% | 92.86% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.72% | 99.23% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.22% | 95.92% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.34% | 94.33% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.95% | 100.00% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.57% | 90.08% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.32% | 85.94% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.13% | 93.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.85% | 80.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.71% | 91.19% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.42% | 97.09% |
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.
Thapsia garganica |
PubChem | 162974002 |
LOTUS | LTS0186497 |
wikiData | Q105269565 |