(2R,4R,4aR,5S,6S,8aS)-5-[(1E,3E)-4-carboxybuta-1,3-dienyl]-4,6-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid

Details

• Internal ID: 2ff41659-7e62-45a8-9134-735b4b666b07
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2R,4R,4aR,5S,6S,8aS)-5-[(1E,3E)-4-carboxybuta-1,3-dienyl]-4,6-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid
• SMILES (Canonical): CC1CC(CC2C1C(C(C=C2)C)C=CC=CC(=O)O)C(=O)O
• SMILES (Isomeric): C[C@@H]1C[C@H](C[C@@H]2[C@@H]1[C@H]([C@H](C=C2)C)/C=C/C=C/C(=O)O)C(=O)O
• InChI: InChI=1S/C18H24O4/c1-11-7-8-13-10-14(18(21)22)9-12(2)17(13)15(11)5-3-4-6-16(19)20/h3-8,11-15,17H,9-10H2,1-2H3,(H,19,20)(H,21,22)/b5-3+,6-4+/t11-,12+,13+,14+,15-,17+/m0/s1
• InChI Key: CTZUNMXSKIMIEE-SGHJNOALSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.13%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.91%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.86%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.11%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	81.05%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162906269
• LOTUS: LTS0213456
• wikiData: Q104970137