10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
| Internal ID | 69cecaea-ab48-46c6-94af-ad5578bf8c9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1C)C)C(=O)O |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1C)C)C(=O)O |
| InChI | InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43) |
| InChI Key | ZOXDAGKKDOEJBW-UHFFFAOYSA-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 | 9.60 |
| There are no found synonyms. |
![2D Structure of 10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b11a5460-87d5-11ee-a137-8d03a4ab873d.jpg "2D Structure of 10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 | 96.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.14% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.56% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.48% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.43% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.29% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.34% | 94.45% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.21% | 97.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.00% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.98% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.50% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.16% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.01% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.66% | 91.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.83% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.57% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.32% | 94.97% |
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.
| Monochaetum vulcanicum |
| Vaccinium macrocarpon |
| PubChem | 73218938 |
| LOTUS | LTS0167238 |
| wikiData | Q105380758 |