[8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] hexadec-9-enoate
| Internal ID | d22ca6d3-4b64-4195-b4cf-6e02ea2e78bd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] hexadec-9-enoate |
| SMILES (Canonical) | CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C)CO)C)C)C |
| SMILES (Isomeric) | CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C)CO)C)C)C |
| InChI | InChI=1S/C46H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(49)50-38-24-25-43(6)37(42(38,4)5)23-26-45(8)40(43)36(48)31-34-35-32-41(2,3)27-29-46(35,33-47)30-28-44(34,45)7/h14-15,31,35,37-38,40,47H,9-13,16-30,32-33H2,1-8H3 |
| InChI Key | BXYNEYPWFPXGOD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H76O4 |
| Molecular Weight | 693.10 g/mol |
| Exact Mass | 692.57436090 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 13.50 |
| There are no found synonyms. |
![2D Structure of [8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] hexadec-9-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/aca4b800-8546-11ee-92c2-6f4ca93e9fcf.jpg "2D Structure of [8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] hexadec-9-enoate")
| 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 | 97.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.67% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.31% | 99.17% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 95.96% | 94.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.07% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.46% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.47% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.87% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.90% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.79% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.71% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.01% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.12% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.84% | 97.25% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.93% | 86.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.18% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.02% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.09% | 99.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.95% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.64% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.64% | 97.79% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.60% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.13% | 95.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.08% | 85.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.97% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.71% | 91.19% |
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.
| Pterogyne nitens |
| Tagetes erecta |
| PubChem | 163053865 |
| LOTUS | LTS0061227 |
| wikiData | Q105314012 |