[(2S,4aR,6R,7R)-6-acetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 2-methylpropanoate
| Internal ID | 37565682-ea86-475f-b235-59bd44e0243e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(2S,4aR,6R,7R)-6-acetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1=C2CC(C(CC2(CCC1OC(=O)C(C)C)C)OC(=O)C)C(=C)C(=O)OC |
| SMILES (Isomeric) | CC1=C2C[C@@H]([C@@H](C[C@]2(CC[C@@H]1OC(=O)C(C)C)C)OC(=O)C)C(=C)C(=O)OC |
| InChI | InChI=1S/C22H32O6/c1-12(2)20(24)28-18-8-9-22(6)11-19(27-15(5)23)16(10-17(22)14(18)4)13(3)21(25)26-7/h12,16,18-19H,3,8-11H2,1-2,4-7H3/t16-,18+,19-,22-/m1/s1 |
| InChI Key | WTCVXFNFXCTKOC-ITBLURSFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(2S,4aR,6R,7R)-6-acetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2b8ea9c0-84b5-11ee-8de1-cd04c2c24ecc.jpg "2D Structure of [(2S,4aR,6R,7R)-6-acetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 2-methylpropanoate")
| 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 | 98.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.61% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.75% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.61% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.55% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.91% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.41% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.15% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.22% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.99% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.94% | 97.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.85% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.47% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.34% | 95.56% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.97% | 92.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.48% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.50% | 96.47% |
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.
| Eriocephalus pauperrimus |
| Teucrium oliverianum |
| Teucrium orientale |
| PubChem | 13895624 |
| LOTUS | LTS0197344 |
| wikiData | Q105314897 |