Methyl 1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-4-(3-phenylpropanoyloxy)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
| Internal ID | c062ae73-1ae3-4c23-99d7-61a393263e66 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-4-(3-phenylpropanoyloxy)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate |
| SMILES (Canonical) | CC1(CCCC2(C1C(C=C(C2CCC3=COC=C3)C(=O)OC)OC(=O)CCC4=CC=CC=C4)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1C(C=C(C2CCC3=COC=C3)C(=O)OC)OC(=O)CCC4=CC=CC=C4)C)C |
| InChI | InChI=1S/C30H38O5/c1-29(2)16-8-17-30(3)24(13-11-22-15-18-34-20-22)23(28(32)33-4)19-25(27(29)30)35-26(31)14-12-21-9-6-5-7-10-21/h5-7,9-10,15,18-20,24-25,27H,8,11-14,16-17H2,1-4H3 |
| InChI Key | PRZOSNLUCGBIOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O5 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of Methyl 1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-4-(3-phenylpropanoyloxy)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/43483450-86e8-11ee-8391-5b75025beec7.jpg "2D Structure of Methyl 1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-4-(3-phenylpropanoyloxy)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.90% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.54% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 88.03% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.99% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.87% | 95.50% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 86.52% | 92.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.84% | 92.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.32% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.91% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.82% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.58% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.22% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.11% | 94.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.40% | 97.25% |
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.
| There are no matching plants. |
| PubChem | 14486998 |
| LOTUS | LTS0227646 |
| wikiData | Q105214029 |