(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enal
| Internal ID | 3da71006-1623-40ef-aa9d-39c5a643a1a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enal |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(=CC=O)CO)CCC=C2C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C\C=O)/CO)CCC=C2C)C |
| InChI | InChI=1S/C20H32O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,10,13,16,18,22H,5,7-9,11-12,14H2,1-4H3/b17-10+/t16-,18+,19+,20+/m1/s1 |
| InChI Key | XVPYSVWPVBKORI-WWEJOERLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/80f82e00-863f-11ee-b1bc-976ccd376a8d.jpg "2D Structure of (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enal")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.37% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.91% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.88% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.86% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.92% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.71% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.48% | 90.24% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.62% | 86.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.19% | 90.00% |
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.
| Symphyopappus reticulatus |
| PubChem | 162959343 |
| LOTUS | LTS0196678 |
| wikiData | Q105343079 |