(3R)-5-[(1R,4aS,5R,6S,8aS)-6-acetyloxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | 252a9057-9aa7-4b70-9a70-a88afdea6988 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3R)-5-[(1R,4aS,5R,6S,8aS)-6-acetyloxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC1=CCC2C(C1CCC(C)CC(=O)O)(CCC(C2(C)CO)OC(=O)C)C |
| SMILES (Isomeric) | CC1=CC[C@H]2[C@]([C@@H]1CC[C@@H](C)CC(=O)O)(CC[C@@H]([C@@]2(C)CO)OC(=O)C)C |
| InChI | InChI=1S/C22H36O5/c1-14(12-20(25)26)6-8-17-15(2)7-9-18-21(17,4)11-10-19(27-16(3)24)22(18,5)13-23/h7,14,17-19,23H,6,8-13H2,1-5H3,(H,25,26)/t14-,17-,18+,19+,21+,22+/m1/s1 |
| InChI Key | WXXXQWIDGYTIKY-AXLUGCSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O5 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (3R)-5-[(1R,4aS,5R,6S,8aS)-6-acetyloxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/773efe30-85e7-11ee-ba6a-47bcf20e80f7.jpg "2D Structure of (3R)-5-[(1R,4aS,5R,6S,8aS)-6-acetyloxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-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 | 95.08% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.60% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.51% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.11% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.28% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.61% | 94.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.29% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.37% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.38% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.05% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.73% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.32% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.23% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.22% | 95.56% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.90% | 94.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.40% | 82.69% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.13% | 99.15% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.02% | 100.00% |
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.
| Vitis vinifera |
| PubChem | 162873831 |
| LOTUS | LTS0209118 |
| wikiData | Q105385960 |