[6-(1-hydroxyethenyl)-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
Internal ID | 86510b39-3c12-479e-b870-1845b4313e07 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | [6-(1-hydroxyethenyl)-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3,4-dihydroxy-2-methylidenebutanoate |
SMILES (Canonical) | CC1(CC(C2C(C1C(=C)C=O)OC(=O)C2=C)OC(=O)C(=C)C(CO)O)C(=C)O |
SMILES (Isomeric) | CC1(CC(C2C(C1C(=C)C=O)OC(=O)C2=C)OC(=O)C(=C)C(CO)O)C(=C)O |
InChI | InChI=1S/C20H24O8/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/h7,13-17,22-24H,1-4,6,8H2,5H3 |
InChI Key | RPJSGQZSJSGWNC-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H24O8 |
Molecular Weight | 392.40 g/mol |
Exact Mass | 392.14711772 g/mol |
Topological Polar Surface Area (TPSA) | 130.00 Ų |
XlogP | 0.80 |
There are no found synonyms. |
![2D Structure of [6-(1-hydroxyethenyl)-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3,4-dihydroxy-2-methylidenebutanoate 2D Structure of [6-(1-hydroxyethenyl)-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3,4-dihydroxy-2-methylidenebutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d0db2bb0-85cb-11ee-b5eb-bde82c163761.jpg)
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 | 98.33% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.90% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.82% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.11% | 95.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.67% | 99.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.04% | 86.33% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.69% | 97.25% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.13% | 91.07% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.92% | 99.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.51% | 91.19% |
CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.28% | 80.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.75% | 93.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.71% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.48% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.24% | 97.09% |
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 |
PubChem | 72986336 |
LOTUS | LTS0139674 |
wikiData | Q105242732 |