(3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | 1259ecc4-913b-4e3d-9a84-553d0d2a23ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC(CCC1C(=C)C(CC2C1(CCCC2(C)C)C)OC(=O)C)CC(=O)O |
| SMILES (Isomeric) | C[C@@H](CC[C@H]1C(=C)[C@@H](C[C@@H]2[C@@]1(CCCC2(C)C)C)OC(=O)C)CC(=O)O |
| InChI | InChI=1S/C22H36O4/c1-14(12-20(24)25)8-9-17-15(2)18(26-16(3)23)13-19-21(4,5)10-7-11-22(17,19)6/h14,17-19H,2,7-13H2,1,3-6H3,(H,24,25)/t14-,17-,18+,19-,22+/m0/s1 |
| InChI Key | LVCNTQGACCPCKA-DQUFGQPPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3190a140-8560-11ee-a866-4995793cfa9d.jpg "2D Structure of (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.94% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.35% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.12% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.56% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.28% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.65% | 94.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.16% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.33% | 91.19% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.81% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.73% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.20% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.56% | 95.50% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.50% | 94.97% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.14% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.16% | 97.09% |
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.
| Aristeguietia salvia |
| PubChem | 162889237 |
| LOTUS | LTS0022417 |
| wikiData | Q105157772 |