(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal
| Internal ID | 95c7d87d-798f-4d43-9596-c4c4136ac9ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H36O3/c1-15(9-13-21)6-7-17-19(3)11-5-10-18(2,14-22)16(19)8-12-20(17,4)23/h13,15-17,22-23H,5-12,14H2,1-4H3/t15-,16+,17-,18+,19+,20-/m0/s1 |
| InChI Key | XFGQREMQPQCHQL-HUTLCRKWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H36O3 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal](https://plantaedb.com/storage/docs/compounds/2023/11/d05f17c0-83ab-11ee-8365-1b4d565f048e.jpg "2D Structure of (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal")
| 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 | 97.56% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.77% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.35% | 95.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.84% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.81% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.63% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.78% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.09% | 82.69% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.40% | 92.97% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.37% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.86% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.90% | 97.29% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.75% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.23% | 91.24% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.80% | 89.05% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.61% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.35% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.14% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.09% | 97.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.20% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.10% | 95.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.95% | 96.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.10% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.95% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.83% | 91.19% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.21% | 98.05% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.15% | 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.
| Baccharis neaei |
| PubChem | 163097188 |
| LOTUS | LTS0079074 |
| wikiData | Q105327018 |