6a-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
| Internal ID | c7608d1d-f814-45a6-b26e-3034e9fd2974 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6a-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H52O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-30,40-41H,11,13-20,22-23H2,1-6H3,(H,44,45) |
| InChI Key | RHAKBYCTYSBWIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H52O7 |
| Molecular Weight | 632.80 g/mol |
| Exact Mass | 632.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of 6a-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/914075f0-869b-11ee-aa35-a33666232c33.jpg "2D Structure of 6a-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-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 | 99.57% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.13% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.93% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.32% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.43% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.29% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.52% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.56% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.17% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.97% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.22% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.23% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.94% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.94% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.58% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.94% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.43% | 99.23% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.17% | 96.00% |
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.
| Hibiscus taiwanensis |
| PubChem | 74952794 |
| LOTUS | LTS0099716 |
| wikiData | Q105236222 |