Stellerarin
| Internal ID | a5e383e9-daca-451d-9c03-ac2ed36c7dad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-decanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate |
| SMILES (Canonical) | CCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)CO |
| SMILES (Isomeric) | CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)CO |
| InChI | InChI=1S/C37H50O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h12-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-11,15,18,21-22H2,1-5H3/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1 |
| InChI Key | KDQHHGQIEDEXPF-DQPUDTEZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H50O8 |
| Molecular Weight | 622.80 g/mol |
| Exact Mass | 622.35056855 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 6.00 |
| CHEMBL2375485 |
| Benzoic acid (3aR)-2,10beta,11,11-tetramethyl-3-oxo-3aalpha,10abeta-dihydroxy-5-hydroxymethyl-8beta-(nonylcarbonyloxy)-7,8-methano-3,3a,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene-9alpha-yl ester |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.12% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.66% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 98.24% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.33% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.10% | 99.23% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 93.03% | 97.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.74% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.87% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.57% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.83% | 85.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.09% | 93.99% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.11% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.89% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.66% | 83.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.05% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.50% | 97.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.32% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.02% | 93.56% |
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.
| Stellera chamaejasme |
| PubChem | 72714533 |
| NPASS | NPC138641 |
| ChEMBL | CHEMBL2375485 |