(1R,4aS,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Details

• Internal ID: 8a75c039-a00f-4ac4-bf15-39013015a7c6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: (1R,4aS,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1(CCCC2(C1CC=C(C2C(=O)O)C=O)C)C
• SMILES (Isomeric): C[C@@]12CCCC([C@@H]1CC=C([C@@H]2C(=O)O)C=O)(C)C
• InChI: InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)11(14)6-5-10(9-16)12(15)13(17)18/h5,9,11-12H,4,6-8H2,1-3H3,(H,17,18)/t11-,12+,15+/m0/s1
• InChI Key: LRXXFRKMFULWQZ-YWPYICTPSA-N
• Popularity: 0 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): 54.40 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	94.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.09%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.80%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.51%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.21%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.05%	95.50%
CHEMBL5028	O14672	ADAM10	82.81%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%

Plants that contains it

• Persicaria hydropiper

Cross-Links

• PubChem: 154497258
• LOTUS: LTS0095264
• wikiData: Q105156381