methyl (E)-5-[(3aR,4S,5R,7aR)-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate
| Internal ID | 4615ecc0-40de-4d7c-88c4-df44852ecc43 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | methyl (E)-5-[(3aR,4S,5R,7aR)-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(=CC(=O)OC)C)CC(=C2C)C=O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CC(=C2C)C=O)C |
| InChI | InChI=1S/C21H32O3/c1-14(11-19(23)24-6)7-9-20(4)15(2)8-10-21(5)16(3)17(13-22)12-18(20)21/h11,13,15,18H,7-10,12H2,1-6H3/b14-11+/t15-,18-,20+,21+/m1/s1 |
| InChI Key | ONUPBQAYHJMKJJ-ZQTZVFAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of methyl (E)-5-[(3aR,4S,5R,7aR)-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/fa906940-8524-11ee-8c48-e755c1a440fb.jpg "2D Structure of methyl (E)-5-[(3aR,4S,5R,7aR)-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate")
| 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 | 96.55% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.64% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.96% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.29% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.19% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.52% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.01% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.53% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.37% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.19% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.90% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.00% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.66% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.19% | 97.25% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.05% | 86.67% |
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.
| Solidago altissima |
| PubChem | 100980002 |
| LOTUS | LTS0201824 |
| wikiData | Q105195122 |