methyl (2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoate
| Internal ID | 93dabbb0-3432-4aef-9fd8-d9993261a990 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42O4/c1-17-9-8-10-21-24(17,5)14-11-18(2)25(21,6)16-15-23(4)13-12-20(28-29-23)19(3)22(26)27-7/h18-21H,1,8-16H2,2-7H3/t18-,19+,20-,21+,23-,24+,25+/m1/s1 |
| InChI Key | XZMSFDWECPXXRJ-KYABTRMWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H42O4 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of methyl (2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/088330a0-84fb-11ee-9e74-350e1116883d.jpg "2D Structure of methyl (2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoate")
| 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 | 96.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.08% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.74% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.29% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.83% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.49% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.62% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.41% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.22% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.70% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 83.01% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.48% | 96.77% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.48% | 98.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.58% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.57% | 93.03% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.43% | 92.78% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.09% | 97.47% |
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 | 73349171 |
| LOTUS | LTS0217633 |
| wikiData | Q105345041 |