3-[[(2S,4aR,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-(3-methylbutanoyloxy)pent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid
| Internal ID | be7410fb-db22-41f4-b6d1-a79df0ecce30 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-[[(2S,4aR,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-(3-methylbutanoyloxy)pent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O6/c1-18(2)16-25(31)33-15-13-19(3)8-10-21-20(4)9-11-22-27(5,6)23(12-14-28(21,22)7)34-26(32)17-24(29)30/h9,13,18,21-23H,8,10-12,14-17H2,1-7H3,(H,29,30)/b19-13+/t21-,22-,23+,28-/m1/s1 |
| InChI Key | PTXFILVMPVEYCP-FHTMGATKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O6 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of 3-[[(2S,4aR,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-(3-methylbutanoyloxy)pent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d48c4410-85de-11ee-80b0-95b2694c5646.jpg "2D Structure of 3-[[(2S,4aR,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-(3-methylbutanoyloxy)pent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic 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 | 96.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.80% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.78% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.42% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.48% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.27% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.85% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.10% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 85.79% | 97.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.60% | 99.15% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.18% | 82.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.84% | 96.90% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.49% | 94.62% |
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.
| Corymbium villosum |
| PubChem | 162919104 |
| LOTUS | LTS0130772 |
| wikiData | Q105214953 |