(E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
| Internal ID | 38d5ddf8-38c5-469d-9b3c-6337de98d1dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid |
| SMILES (Canonical) | CC1=C(C2(CCCC(C2CC1)(C)CO)C)CCC(=CC(=O)O)C |
| SMILES (Isomeric) | CC1=C([C@]2(CCC[C@]([C@@H]2CC1)(C)CO)C)CC/C(=C/C(=O)O)/C |
| InChI | InChI=1S/C20H32O3/c1-14(12-18(22)23)6-8-16-15(2)7-9-17-19(3,13-21)10-5-11-20(16,17)4/h12,17,21H,5-11,13H2,1-4H3,(H,22,23)/b14-12+/t17-,19+,20+/m0/s1 |
| InChI Key | IEDIENBCQANOEY-UIRSDCKUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ddd99920-8542-11ee-b595-0196d5794408.jpg "2D Structure of (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.14% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.96% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.35% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.93% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.55% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.75% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.90% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.14% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.04% | 97.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.84% | 96.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.60% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.54% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.62% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.59% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.03% | 94.33% |
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.
| Araucaria columnaris |
| Crepis foetida |
| Crepis foetida subsp. rhoeadifolia |
| Crepis mollis |
| Ixeris tamagawaensis |
| Lactuca saligna |
| Lactuca tatarica |
| Lactuca virosa |
| Picris conyzoides |
| Picris hieracioides |
| PubChem | 163104399 |
| LOTUS | LTS0153324 |
| wikiData | Q105008772 |