5,5,8a-Trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

Details

• Internal ID: 6b9547b5-db2c-4457-9928-6667c8d7af73
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: 5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
• SMILES (Canonical): CC1(CCCC2(C1CC=C(C2C=O)C=O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC=C(C2C=O)C=O)C)C
• InChI: InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3
• InChI Key: AZJUJOFIHHNCSV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.20

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	59 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.29%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.43%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.05%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.44%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	80.24%	94.75%

Plants that contains it

• Cinnamosma macrocarpa
• Cinnamosma madagascariensis
• Drimys brasiliensis
• Drimys winteri
• Pellia endiviifolia
• Persicaria hydropiper
• Pseudowintera colorata
• Tasmannia lanceolata
• Warburgia salutaris
• Warburgia ugandensis
• Zygogynum pancheri

Cross-Links

• PubChem: 5080908
• LOTUS: LTS0132876
• wikiData: Q104921751