(2Z,4E)-(1'S,3'R)-3'-hydroxy-gamma-ionylideneacetic acid

Details

• Internal ID: f4db2afb-ea2c-4c10-b058-6b816b9bbb05
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2Z,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoic acid
• SMILES (Canonical): CC(=CC(=O)O)C=CC1C(=C)CCC(C1(C)C)O
• SMILES (Isomeric): C/C(=C/C(=O)O)/C=C/[C@H]1C(=C)CC[C@H](C1(C)C)O
• InChI: InChI=1S/C15H22O3/c1-10(9-14(17)18)5-7-12-11(2)6-8-13(16)15(12,3)4/h5,7,9,12-13,16H,2,6,8H2,1,3-4H3,(H,17,18)/b7-5+,10-9-/t12-,13+/m0/s1
• InChI Key: XDRODHLVFJLYRJ-ICVCPDOKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.00

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2061	P19793	Retinoid X receptor alpha	94.25%	91.67%
CHEMBL221	P23219	Cyclooxygenase-1	92.05%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.91%	91.11%
CHEMBL1870	P28702	Retinoid X receptor beta	90.99%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.72%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.70%	96.09%
CHEMBL2004	P48443	Retinoid X receptor gamma	86.58%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.13%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.97%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.40%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14218559
• LOTUS: LTS0096969
• wikiData: Q77565838