(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 1ec48445-45b8-4a1c-8198-8057051a68b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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)CO)OC(=O)C=CC6=CC(=C(C=C6)O)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)CO)OC(=O)/C=C/C6=CC(=C(C=C6)O)O |
| InChI | InChI=1S/C39H54O7/c1-34(2)17-19-39(33(44)45)20-18-37(5)25(26(39)22-34)9-11-30-35(3)15-14-31(36(4,23-40)29(35)13-16-38(30,37)6)46-32(43)12-8-24-7-10-27(41)28(42)21-24/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30-,31+,35+,36+,37-,38-,39+/m1/s1 |
| InChI Key | DYNMMAFSXUQKOH-QPLVNVOKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H54O7 |
| Molecular Weight | 634.80 g/mol |
| Exact Mass | 634.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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/f33644e0-855f-11ee-be8f-914188c253fb.jpg "2D Structure of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 | 99.39% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.49% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.13% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.84% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.30% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.72% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.86% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.73% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.30% | 91.07% |
| CHEMBL3194 | P02766 | Transthyretin | 84.23% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.36% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.96% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.12% | 93.99% |
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.
| Betula pubescens |
| PubChem | 10394304 |
| LOTUS | LTS0043889 |
| wikiData | Q104991453 |