methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
| Internal ID | f20771a8-8ac8-4f65-b258-3c8d994e69d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate |
| SMILES (Canonical) | CC1C(CC2(C(C1(C)CCC(=CC(=O)OC)C)CC(=O)C=C2C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CC(=O)C=C2C)C)OC(=O)C |
| InChI | InChI=1S/C23H34O5/c1-14(10-21(26)27-7)8-9-22(5)16(3)19(28-17(4)24)13-23(6)15(2)11-18(25)12-20(22)23/h10-11,16,19-20H,8-9,12-13H2,1-7H3/b14-10+/t16-,19-,20-,22+,23+/m1/s1 |
| InChI Key | GDQCRKMIILLWDW-XRXCJDGOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/74f77b60-85fc-11ee-8e1e-93b80d403ae1.jpg "2D Structure of methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.97% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.41% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.40% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.43% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.20% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.28% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.95% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.50% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.89% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.72% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.36% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
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.
| Solidago altissima |
| PubChem | 101036870 |
| LOTUS | LTS0053308 |
| wikiData | Q105006877 |