(4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-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 | d09ef796-c6e9-48ed-8c47-1c747e988c12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-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)C(=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)C)C(=O)/C=C/C6=CC(=C(C=C6)O)O |
| InChI | InChI=1S/C39H54O5/c1-34(2)18-20-39(33(43)44)21-19-37(6)25(27(39)23-34)10-13-32-36(5)16-14-26(35(3,4)31(36)15-17-38(32,37)7)28(40)11-8-24-9-12-29(41)30(42)22-24/h8-12,22,26-27,31-32,41-42H,13-21,23H2,1-7H3,(H,43,44)/b11-8+/t26-,27+,31+,32-,36+,37-,38-,39+/m1/s1 |
| InChI Key | KFFZENNMYQOFQK-SXXKULMJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H54O5 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 9.40 |
| There are no found synonyms. |
![2D Structure of (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-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/b84f4910-8585-11ee-a14a-b1b4e60a5b9d.jpg "2D Structure of (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-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 | 99.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.88% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.66% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.60% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.05% | 90.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.23% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.79% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.71% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.19% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.84% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.27% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.03% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.94% | 93.99% |
| CHEMBL3194 | P02766 | Transthyretin | 83.93% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.00% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.92% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.03% | 98.95% |
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.
| Geranium niveum |
| PubChem | 44566355 |
| LOTUS | LTS0009053 |
| wikiData | Q105140358 |