(2S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylidenepentane-1,2-diol
| Internal ID | 404869e7-544f-4f22-b94e-46afa2d6550e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylidenepentane-1,2-diol |
| SMILES (Canonical) | CC1=C(C2(CCCC(C2CC1)(C)C)C)CCC(=C)C(CO)O |
| SMILES (Isomeric) | CC1=C([C@@]2(CCCC([C@H]2CC1)(C)C)C)CCC(=C)[C@@H](CO)O |
| InChI | InChI=1S/C20H34O2/c1-14-8-10-18-19(3,4)11-6-12-20(18,5)16(14)9-7-15(2)17(22)13-21/h17-18,21-22H,2,6-13H2,1,3-5H3/t17-,18-,20+/m1/s1 |
| InChI Key | GEXAAFOIYBQWRR-GGPKGHCWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (2S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylidenepentane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/dea3cda0-8527-11ee-a743-d3214661d0ef.jpg "2D Structure of (2S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylidenepentane-1,2-diol")
| 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 | 99.59% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.74% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.18% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.57% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.17% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.29% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.27% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.42% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.15% | 94.75% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.13% | 96.37% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.12% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.85% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.16% | 98.10% |
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.
| Gypothamnium pinifolium |
| PubChem | 162842190 |
| LOTUS | LTS0087668 |
| wikiData | Q105007397 |