(2S,4aR,5S,6S,8aR)-5-[(2E)-2-[(4aS,7R,8R,8aR)-7-hydroxy-4a,7,8-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ylidene]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
| Internal ID | ec54532d-64f9-4093-9446-5914c59ddb61 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (2S,4aR,5S,6S,8aR)-5-[(2E)-2-[(4aS,7R,8R,8aR)-7-hydroxy-4a,7,8-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ylidene]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O2/c1-19-10-13-23-26(3,4)24(30)14-16-28(23,6)22(19)12-11-21-9-8-15-27(5)17-18-29(7,31)20(2)25(21)27/h11,19-20,22-25,30-31H,8-10,12-18H2,1-7H3/b21-11+/t19-,20+,22-,23-,24-,25-,27-,28+,29+/m0/s1 |
| InChI Key | QVYHATQJUCJQLI-OWEAMJCYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H50O2 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of (2S,4aR,5S,6S,8aR)-5-[(2E)-2-[(4aS,7R,8R,8aR)-7-hydroxy-4a,7,8-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ylidene]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7ebf7b40-85d9-11ee-ae83-df3cbb5429ca.jpg "2D Structure of (2S,4aR,5S,6S,8aR)-5-[(2E)-2-[(4aS,7R,8R,8aR)-7-hydroxy-4a,7,8-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ylidene]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.30% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.97% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.90% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.81% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.77% | 96.09% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 83.79% | 91.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.17% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.80% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.07% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.85% | 97.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.83% | 93.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.83% | 99.43% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.62% | 97.64% |
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.
| Koelpinia linearis |
| PubChem | 163053369 |
| LOTUS | LTS0127868 |
| wikiData | Q105229001 |