6-[6-(2-Carboxyethyl)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
| Internal ID | dadee0f4-1796-400f-a456-27d5ab5c887b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[6-(2-carboxyethyl)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3=C2CCC(C3(C)CCC(=O)O)C(C)(C)O)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3=C2CCC(C3(C)CCC(=O)O)C(C)(C)O)C)C |
| InChI | InChI=1S/C30H48O5/c1-19(9-8-10-20(2)26(33)34)21-13-17-30(7)23-11-12-24(27(3,4)35)28(5,16-15-25(31)32)22(23)14-18-29(21,30)6/h10,19,21,24,35H,8-9,11-18H2,1-7H3,(H,31,32)(H,33,34) |
| InChI Key | DASUISPCMDEEFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of 6-[6-(2-Carboxyethyl)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d4b8a240-82c3-11ee-961d-dd9b6e36de92.jpg "2D Structure of 6-[6-(2-Carboxyethyl)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.12% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.53% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.05% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.66% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.25% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.20% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.13% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.76% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.76% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.28% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.96% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.04% | 98.33% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 81.51% | 93.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.71% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.35% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 95.89% |
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.
| Kadsura coccinea |
| PubChem | 75304854 |
| LOTUS | LTS0102776 |
| wikiData | Q104973909 |