(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | c2eb5189-6d78-4a95-84a8-4df26bba1d3b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)C)C(=O)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O |
| InChI | InChI=1S/C39H54O5/c1-34(2)20-22-39(33(42)43)23-21-37(6)27(28(39)24-34)13-14-30-36(5)18-17-31(35(3,4)29(36)16-19-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,28-31,40H,14,16-24H2,1-7H3,(H,42,43)/b15-10-/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1 |
| InChI Key | PSKOYUFGDWKJBO-FSRLMPQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H54O5 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 9.80 |
| There are no found synonyms. |
![2D Structure of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d371caf0-8551-11ee-b440-9d1911f70160.jpg "2D Structure of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid")
| 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 | 96.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.43% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.23% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.41% | 86.33% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.53% | 97.64% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.36% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.30% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.06% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.39% | 91.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.58% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.95% | 98.95% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.85% | 94.97% |
| CHEMBL3194 | P02766 | Transthyretin | 81.73% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.54% | 95.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.49% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.00% | 100.00% |
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.
| Casuarina equisetifolia |
| Jatropha curcas |
| PubChem | 11801766 |
| LOTUS | LTS0245547 |
| wikiData | Q105214226 |