[(1S,4R,5R,9S,10R,11S,13S)-11-hydroxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 35351e72-f0dc-456d-9e66-864ba08737d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4R,5R,9S,10R,11S,13S)-11-hydroxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2C(CC(C3)(C=C4)C)O)C)COC(=O)C=CC5=CC=C(C=C5)O |
| SMILES (Isomeric) | C[C@]1(CCC[C@]2([C@H]1CC[C@]34[C@@H]2[C@H](C[C@](C3)(C=C4)C)O)C)COC(=O)/C=C\C5=CC=C(C=C5)O |
| InChI | InChI=1S/C29H38O4/c1-26-15-16-29(18-26)14-11-23-27(2,12-4-13-28(23,3)25(29)22(31)17-26)19-33-24(32)10-7-20-5-8-21(30)9-6-20/h5-10,15-16,22-23,25,30-31H,4,11-14,17-19H2,1-3H3/b10-7-/t22-,23-,25+,26+,27-,28-,29+/m0/s1 |
| InChI Key | XKAZSKDUKMFVFR-VUKRHHIXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O4 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,5R,9S,10R,11S,13S)-11-hydroxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/67661a00-85d2-11ee-9e3d-995025a49b0a.jpg "2D Structure of [(1S,4R,5R,9S,10R,11S,13S)-11-hydroxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl (Z)-3-(4-hydroxyphenyl)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 | 97.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.28% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.23% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.53% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.91% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.45% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.49% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.80% | 97.64% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.03% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.31% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.06% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.90% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.81% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.36% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.10% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.90% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.16% | 90.17% |
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.
| Chamaecyparis obtusa |
| PubChem | 101863395 |
| LOTUS | LTS0261801 |
| wikiData | Q105329390 |