(3Z,5Z,6aR,7R,9R,10aS)-6a,9-dihydroxy-4,7,10a-trimethyl-2-oxo-9,10-dihydro-8H-1-benzoxocine-7-carboxylic acid
Internal ID | 2748ef04-c87c-406e-90bb-2cb2d371b48e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives |
IUPAC Name | (3Z,5Z,6aR,7R,9R,10aS)-6a,9-dihydroxy-4,7,10a-trimethyl-2-oxo-9,10-dihydro-8H-1-benzoxocine-7-carboxylic acid |
SMILES (Canonical) | CC1=CC(=O)OC2(CC(CC(C2(C=C1)O)(C)C(=O)O)O)C |
SMILES (Isomeric) | C/C/1=C/C(=O)O[C@]2(C[C@@H](C[C@@]([C@@]2(/C=C1)O)(C)C(=O)O)O)C |
InChI | InChI=1S/C15H20O6/c1-9-4-5-15(20)13(2,12(18)19)7-10(16)8-14(15,3)21-11(17)6-9/h4-6,10,16,20H,7-8H2,1-3H3,(H,18,19)/b5-4-,9-6-/t10-,13+,14+,15-/m1/s1 |
InChI Key | QWZLQURLJIKCMW-ZCMVVSCJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C15H20O6 |
Molecular Weight | 296.31 g/mol |
Exact Mass | 296.12598835 g/mol |
Topological Polar Surface Area (TPSA) | 104.00 Ų |
XlogP | 0.70 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.57% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.38% | 99.23% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.25% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.40% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.84% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.77% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 86.60% | 98.95% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.93% | 83.82% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.76% | 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.
Prunus dulcis |
PubChem | 10957425 |
LOTUS | LTS0038018 |
wikiData | Q105229477 |