[(1R,3aR,4S,8aS)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate
| Internal ID | 2dd86053-e2ff-495f-af0b-7823075b41de |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,3aR,4S,8aS)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate |
| SMILES (Canonical) | CC1=CC(C2(CCC(C2(CC1)O)C(C)C)C)OC(=O)C3=CC=C(C=C3)OC |
| SMILES (Isomeric) | CC1=C[C@@H]([C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C)OC(=O)C3=CC=C(C=C3)OC |
| InChI | InChI=1S/C23H32O4/c1-15(2)19-11-12-22(4)20(14-16(3)10-13-23(19,22)25)27-21(24)17-6-8-18(26-5)9-7-17/h6-9,14-15,19-20,25H,10-13H2,1-5H3/t19-,20+,22-,23+/m1/s1 |
| InChI Key | IYDWZZNRGMWKMG-SKWRMQMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(1R,3aR,4S,8aS)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/009e3780-85e2-11ee-82c2-3fa4b2f5aca1.jpg "2D Structure of [(1R,3aR,4S,8aS)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.71% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.93% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.39% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.20% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.22% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.04% | 97.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.84% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.44% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.25% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.89% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.75% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.73% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.43% | 85.31% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.15% | 94.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.06% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.36% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.07% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.96% | 86.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.20% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.31% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.96% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.31% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.00% | 93.31% |
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 vesceritensis |
| PubChem | 162891810 |
| LOTUS | LTS0126923 |
| wikiData | Q105122688 |