3-[(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid
| Internal ID | 6e5bfa81-87f9-4dd9-8df5-9a07712dea35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-[(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC1=CCC2C(CCCC2(C1CCC(=CCOC(=O)CC(=O)O)C)C)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/COC(=O)CC(=O)O)/C)(CCCC2(C)C)C |
| InChI | InChI=1S/C23H36O4/c1-16(11-14-27-21(26)15-20(24)25)7-9-18-17(2)8-10-19-22(3,4)12-6-13-23(18,19)5/h8,11,18-19H,6-7,9-10,12-15H2,1-5H3,(H,24,25)/b16-11+/t18-,19-,23+/m0/s1 |
| InChI Key | CVECSUVJUDBGMT-PMAVHRBISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O4 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of 3-[(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f56b9750-85cf-11ee-9206-3f39a4525433.jpg "2D Structure of 3-[(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic 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 | 96.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.81% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.84% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.49% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.47% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 84.08% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.42% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.80% | 94.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.26% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.18% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.66% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.03% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.01% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.73% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.44% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.29% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.24% | 97.09% |
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.
| Bellardia trixago |
| Cistus × incanus |
| Cistus creticus |
| PubChem | 101663296 |
| LOTUS | LTS0218814 |
| wikiData | Q104970692 |