[1-Hydroxy-3a,6-dimethyl-8-(2-methylbut-2-enoyloxy)-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate
| Internal ID | faacb2eb-0399-4638-bafe-00a4b61a8666 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [1-hydroxy-3a,6-dimethyl-8-(2-methylbut-2-enoyloxy)-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(=CC(C2(C1C(CC2)(C(C)C)O)C)OC(=O)C3=CC=C(C=C3)OC)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(=CC(C2(C1C(CC2)(C(C)C)O)C)OC(=O)C3=CC=C(C=C3)OC)C |
| InChI | InChI=1S/C28H38O6/c1-8-19(5)25(29)33-22-15-18(4)16-23(27(6)13-14-28(31,17(2)3)24(22)27)34-26(30)20-9-11-21(32-7)12-10-20/h8-12,16-17,22-24,31H,13-15H2,1-7H3 |
| InChI Key | LNAAKNMTRWAGLK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [1-Hydroxy-3a,6-dimethyl-8-(2-methylbut-2-enoyloxy)-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6ca62ab0-851f-11ee-b295-339f632d47fb.jpg "2D Structure of [1-Hydroxy-3a,6-dimethyl-8-(2-methylbut-2-enoyloxy)-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate")
| 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 | 98.77% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.17% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.58% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.18% | 98.75% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.97% | 94.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.58% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.60% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.58% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.55% | 91.19% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.46% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.22% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.74% | 95.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.58% | 85.30% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.73% | 93.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.61% | 93.00% |
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.
| Ferula communis |
| PubChem | 163043392 |
| LOTUS | LTS0084360 |
| wikiData | Q105154230 |