(E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
| Internal ID | edbbd37d-7732-469f-8691-917f01e49af8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid |
| SMILES (Canonical) | CC(=CC(=O)O)CCC1C2(CCCC(C2CCC1(C)O)(C)C)C |
| SMILES (Isomeric) | C/C(=C\C(=O)O)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C |
| InChI | InChI=1S/C20H34O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h13,15-16,23H,6-12H2,1-5H3,(H,21,22)/b14-13+/t15-,16+,19-,20+/m0/s1 |
| InChI Key | IYXKFHZDYXAAFO-PBUPUVDDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/42717da0-855d-11ee-a906-f337487ab467.jpg "2D Structure of (E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.33% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.27% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.48% | 96.09% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 88.03% | 91.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.73% | 96.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.33% | 95.50% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 85.54% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.26% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.87% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.78% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.25% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.03% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.91% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.76% | 97.93% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.20% | 97.50% |
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.
| Pinus strobus |
| PubChem | 13858207 |
| LOTUS | LTS0044182 |
| wikiData | Q105123037 |