[5-(5-Acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-triacetyloxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate
| Internal ID | 839dc057-d0d1-4317-92fc-057475bf4b19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-triacetyloxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(CC2(C(C1(C)C)CC=C(C2CCC(=CCOC(=O)C)C)C)C)OC3C(C(C(CO3)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C(CC2(C(C1(C)C)CC=C(C2CCC(=CCOC(=O)C)C)C)C)OC3C(C(C(CO3)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C38H56O12/c1-12-22(3)35(43)50-34-29(49-36-33(48-27(8)42)32(47-26(7)41)30(20-45-36)46-25(6)40)19-38(11)28(15-13-21(2)17-18-44-24(5)39)23(4)14-16-31(38)37(34,9)10/h12,14,17,28-34,36H,13,15-16,18-20H2,1-11H3 |
| InChI Key | VBQGWBRRDXZVFW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H56O12 |
| Molecular Weight | 704.80 g/mol |
| Exact Mass | 704.37717722 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of [5-(5-Acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-triacetyloxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3d7247d0-8579-11ee-b347-d3366b0afd37.jpg "2D Structure of [5-(5-Acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-triacetyloxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-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 | 96.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.24% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.74% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.66% | 95.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.53% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.49% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.71% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.69% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.91% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.62% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.30% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.19% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.18% | 94.73% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.35% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.18% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.58% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.50% | 99.23% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.16% | 91.65% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.08% | 92.62% |
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.
| Gymnosperma glutinosum |
| PubChem | 163017669 |
| LOTUS | LTS0132659 |
| wikiData | Q105283427 |