2-[6-(2-Carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
| Internal ID | 9050923e-9fd7-4b9d-ba35-f922876793c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | CC(=C)C1CCC2=C(C1(C)CCC(=O)O)CCC3(C2(CC(C3C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C |
| SMILES (Isomeric) | CC(=C)C1CCC2=C(C1(C)CCC(=O)O)CCC3(C2(CC(C3C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C |
| InChI | InChI=1S/C31H48O6/c1-18(2)21-11-12-23-22(29(21,6)15-14-25(33)34)13-16-30(7)26(24(32)17-31(23,30)8)20(27(35)36)10-9-19(3)28(4,5)37/h20-21,24,26,32,37H,1,3,9-17H2,2,4-8H3,(H,33,34)(H,35,36) |
| InChI Key | ZUQVIKQNZXSXML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O6 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 2-[6-(2-Carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/35e1f620-846b-11ee-9013-c3eb7eecf09d.jpg "2D Structure of 2-[6-(2-Carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic 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 | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.51% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.84% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 90.17% | 96.01% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.04% | 95.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.36% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.21% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.04% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.11% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.57% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.84% | 90.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.28% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.74% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.54% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.28% | 96.90% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.97% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.90% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.14% | 92.50% |
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.
| There are no matching plants. |
| PubChem | 73316437 |
| LOTUS | LTS0127401 |
| wikiData | Q104202807 |