[(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3,4-dimethoxybenzoate
| Internal ID | 36355d30-227b-4cc9-9e78-f5d5fa4bbc2e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | [(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3,4-dimethoxybenzoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1(C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)OC(=O)C4=CC(=C(C=C4)OC)OC)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@]1([C@@H]2[C@H](CC(=C3[C@H]([C@@H]2OC1=O)C(=CC3=O)C)C)OC(=O)C4=CC(=C(C=C4)OC)OC)C |
| InChI | InChI=1S/C29H32O9/c1-8-14(2)26(31)38-29(5)24-21(36-27(32)17-9-10-19(34-6)20(13-17)35-7)12-16(4)22-18(30)11-15(3)23(22)25(24)37-28(29)33/h8-11,13,21,23-25H,12H2,1-7H3/b14-8-/t21-,23+,24+,25-,29-/m0/s1 |
| InChI Key | UIJZXHZBUHQMMR-XWPJAPBASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O9 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4d1ed580-854f-11ee-ba9c-b3583193f9b9.jpg "2D Structure of [(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3,4-dimethoxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 98.31% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.17% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.69% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.48% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.89% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.84% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.58% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.39% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.31% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.15% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.87% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.50% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.44% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.40% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.01% | 93.99% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.73% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.28% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.45% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.64% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.62% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.77% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.57% | 96.00% |
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.
| Daucus carota subsp. carota |
| Ferula diversivittata |
| PubChem | 102026089 |
| LOTUS | LTS0243909 |
| wikiData | Q105273414 |