methyl (3R,5R)-7-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
| Internal ID | 3f2f5c7e-7991-481d-b757-7dd85a5fda8c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | methyl (3R,5R)-7-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate |
| SMILES (Canonical) | CC1CCC2C(C(C=CC2=C1)C)CCC(CC(CC(=O)OC)O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)OC)O)O |
| InChI | InChI=1S/C20H32O4/c1-13-4-8-19-15(10-13)6-5-14(2)18(19)9-7-16(21)11-17(22)12-20(23)24-3/h5-6,10,13-14,16-19,21-22H,4,7-9,11-12H2,1-3H3/t13-,14+,16-,17-,18+,19+/m1/s1 |
| InChI Key | IWVORPXIFPKHNZ-QLWJPQISSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of methyl (3R,5R)-7-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/74010dc0-8548-11ee-872b-ad4d63670f94.jpg "2D Structure of methyl (3R,5R)-7-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.62% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.14% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.10% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.27% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.69% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.21% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.89% | 93.56% |
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.
| There are no matching plants. |
| PubChem | 15883079 |
| LOTUS | LTS0193560 |
| wikiData | Q105121909 |