[(3aR,4S,6S,7S,7aR)-6-(1-hydroxyethenyl)-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
| Internal ID | 6a3651fa-b558-4619-94e5-969430f4c03d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(3aR,4S,6S,7S,7aR)-6-(1-hydroxyethenyl)-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate |
| SMILES (Canonical) | CC1(CC(C2C(C1C(=C)CO)OC(=O)C2=C)OC(=O)C(=C)C(CO)O)C(=C)O |
| SMILES (Isomeric) | C[C@@]1(C[C@@H]([C@@H]2[C@@H]([C@H]1C(=C)CO)OC(=O)C2=C)OC(=O)C(=C)[C@H](CO)O)C(=C)O |
| InChI | InChI=1S/C20H26O8/c1-9(7-21)16-17-15(11(3)19(26)28-17)14(6-20(16,5)12(4)23)27-18(25)10(2)13(24)8-22/h13-17,21-24H,1-4,6-8H2,5H3/t13-,14-,15+,16+,17-,20+/m0/s1 |
| InChI Key | OINUCGBMSBDZAV-XFNMEUKGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O8 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,6S,7S,7aR)-6-(1-hydroxyethenyl)-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d97e7c00-86f4-11ee-af18-7d645bda15a1.jpg "2D Structure of [(3aR,4S,6S,7S,7aR)-6-(1-hydroxyethenyl)-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate")
| 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 | 97.79% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.50% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.18% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.49% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.89% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.99% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.72% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.84% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.08% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.05% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.33% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.02% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.57% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.53% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.68% | 99.17% |
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.
| Centaurea spinosa |
| Gardneria nutans |
| PubChem | 162884310 |
| LOTUS | LTS0272112 |
| wikiData | Q105150979 |