[(1R,4aS,5S,8S,8aS)-8-[(2S,3aS,6S,6aR)-6-[(Z)-hexadec-7-enyl]-3a-methyl-5-oxo-6,6a-dihydrofuro[2,3-d][1,3]dioxol-2-yl]-7-formyl-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
| Internal ID | 68e8c7cf-088a-46f8-b539-bfb091012533 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | [(1R,4aS,5S,8S,8aS)-8-[(2S,3aS,6S,6aR)-6-[(Z)-hexadec-7-enyl]-3a-methyl-5-oxo-6,6a-dihydrofuro[2,3-d][1,3]dioxol-2-yl]-7-formyl-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H66O9/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35-41-46(5,54-42(35)50)55-43(53-41)39-33(31-47)30-36(48)40-44(2,3)29-28-37(45(39,40)4)52-38(49)27-24-32-22-25-34(51-6)26-23-32/h14-15,22-27,30-31,35-37,39-41,43,48H,7-13,16-21,28-29H2,1-6H3/b15-14-,27-24+/t35-,36-,37+,39-,40-,41+,43-,45+,46+/m0/s1 |
| InChI Key | MCVAPTMLHAVOLH-SBRXTPPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H66O9 |
| Molecular Weight | 763.00 g/mol |
| Exact Mass | 762.47068368 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 11.10 |
| There are no found synonyms. |
![2D Structure of [(1R,4aS,5S,8S,8aS)-8-[(2S,3aS,6S,6aR)-6-[(Z)-hexadec-7-enyl]-3a-methyl-5-oxo-6,6a-dihydrofuro[2,3-d][1,3]dioxol-2-yl]-7-formyl-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ed091450-8605-11ee-897c-fdc35bae0979.jpg "2D Structure of [(1R,4aS,5S,8S,8aS)-8-[(2S,3aS,6S,6aR)-6-[(Z)-hexadec-7-enyl]-3a-methyl-5-oxo-6,6a-dihydrofuro[2,3-d][1,3]dioxol-2-yl]-7-formyl-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-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 | 99.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.47% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.41% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.61% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.59% | 90.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.35% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.04% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.90% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.05% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.86% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.41% | 92.62% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.15% | 95.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.13% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.84% | 94.08% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.44% | 91.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.58% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.50% | 93.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.22% | 92.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.95% | 90.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.28% | 97.05% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.13% | 92.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.89% | 97.14% |
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.
| Zygogynum acsmithii |
| PubChem | 163194283 |
| LOTUS | LTS0126058 |
| wikiData | Q105161456 |