[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate
| Internal ID | 4c680cfa-efc8-4124-ae4e-5716adf29b0e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1C)C)C(C)CCC(C)C(=C)C)C |
| SMILES (Isomeric) | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@H]3[C@@H]1C)C)[C@H](C)CC[C@H](C)C(=C)C)C |
| InChI | InChI=1S/C48H80O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h13-14,16-17,37-43H,2,9-12,15,18-35H2,1,3-8H3/b14-13-,17-16-/t37-,38+,39-,40+,41-,42-,43-,45+,46-,47+,48-/m0/s1 |
| InChI Key | ZROUYPIYKXGEAC-MPTYEAEHSA-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 | 17.40 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/da5d5650-8555-11ee-9019-6dd65495bdd2.jpg "2D Structure of [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate")
| 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 | 98.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.59% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.51% | 85.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.43% | 97.79% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.62% | 97.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.42% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.70% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.31% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.77% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.15% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.75% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.62% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.61% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.94% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.90% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.56% | 97.29% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.81% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.69% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.65% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.54% | 91.24% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.71% | 99.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.88% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.87% | 96.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.70% | 95.71% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 85.05% | 99.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.00% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.80% | 95.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.65% | 93.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 83.49% | 97.63% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.37% | 82.69% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 82.81% | 90.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.58% | 96.47% |
| CHEMBL240 | Q12809 | HERG | 82.57% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.85% | 95.89% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.59% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.95% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.17% | 94.75% |
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.
| Goniophlebium mengtzeense |
| PubChem | 163194853 |
| LOTUS | LTS0195983 |
| wikiData | Q105382147 |