(3S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
| Internal ID | 01695bc0-4729-4c8e-be19-d55ea4eb4948 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (3S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC3=COC=C3)CC(C=C2C(=O)O)O)CO |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)C[C@@H](C=C2C(=O)O)O)CO |
| InChI | InChI=1S/C20H28O5/c1-13-3-7-20(12-21)16(18(23)24)9-15(22)10-17(20)19(13,2)6-4-14-5-8-25-11-14/h5,8-9,11,13,15,17,21-22H,3-4,6-7,10,12H2,1-2H3,(H,23,24)/t13-,15-,17-,19+,20-/m1/s1 |
| InChI Key | HVPKRKMUIFIKAV-PUIHCZSXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 90.90 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (3S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d0403e40-85f9-11ee-84c4-8b07eb380fd8.jpg "2D Structure of (3S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic 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 | 95.42% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.06% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.54% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.12% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.36% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.05% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.80% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.75% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.32% | 97.79% |
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.
| Baccharis halimifolia |
| Baccharis sarothroides |
| Olearia muelleri |
| PubChem | 95790244 |
| LOTUS | LTS0243729 |
| wikiData | Q105034369 |