(3S)-5-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | fe89b0cb-c51e-4c67-af07-19aeb939168f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S)-5-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC(CCC1C(=C)C=CC2C1(CCCC2(C)C)C)CC(=O)O |
| SMILES (Isomeric) | C[C@@H](CC[C@H]1C(=C)C=C[C@H]2[C@@]1(CCCC2(C)C)C)CC(=O)O |
| InChI | InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h8,10,14,16-17H,2,6-7,9,11-13H2,1,3-5H3,(H,21,22)/t14-,16-,17+,20+/m0/s1 |
| InChI Key | SFLZWKVLEVEUEM-UJAMICLKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of (3S)-5-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ea305f60-863a-11ee-9603-ed2a5bb3f823.jpg "2D Structure of (3S)-5-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.01% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.31% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.00% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.07% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.64% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.38% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.74% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.24% | 95.56% |
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.
| Cistus symphytifolius |
| PubChem | 162986414 |
| LOTUS | LTS0163539 |
| wikiData | Q105251866 |