6-[(4,4,6a,6b,11,11,14b-Heptamethyl-8-oxo-1,2,3,4a,5,6,7,8a,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 3e2a0326-164a-4afc-ac48-d742f2ed165f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[(4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,7,8a,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H54O8/c1-31(2)13-10-18-19(16-31)20-8-9-23-33(5)14-12-24(42-30-27(39)25(37)26(38)28(43-30)29(40)41)32(3,4)22(33)11-15-34(23,6)35(20,7)17-21(18)36/h8,18-19,22-28,30,37-39H,9-17H2,1-7H3,(H,40,41) |
| InChI Key | VOPSFXLIPFJEHR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O8 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of 6-[(4,4,6a,6b,11,11,14b-Heptamethyl-8-oxo-1,2,3,4a,5,6,7,8a,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/28cd05b0-848e-11ee-b4e9-b34439499b2b.jpg "2D Structure of 6-[(4,4,6a,6b,11,11,14b-Heptamethyl-8-oxo-1,2,3,4a,5,6,7,8a,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-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 | 96.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.95% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.56% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.49% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.00% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.21% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.02% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.09% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.73% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.65% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.52% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.55% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.27% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.65% | 86.33% |
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.
| Aster auriculatus |
| PubChem | 163031928 |
| LOTUS | LTS0075850 |
| wikiData | Q105290337 |