1,4-Dimethylazulene

Details

• Internal ID: 22f1924d-42f7-478d-90b4-dba38695a807
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Azulenes
• IUPAC Name: 1,4-dimethylazulene
• SMILES (Canonical): CC1=CC=CC=C2C1=CC=C2C
• SMILES (Isomeric): CC1=CC=CC=C2C1=CC=C2C
• InChI: InChI=1S/C12H12/c1-9-5-3-4-6-11-10(2)7-8-12(9)11/h3-8H,1-2H3
• InChI Key: FKBGSRCZHMNHGG-UHFFFAOYSA-N
• Popularity: 25 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂
• Molecular Weight: 156.22 g/mol
• Exact Mass: 156.093900383 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.60

Synonyms

• 1,4-Dimethyl-azulene
• 1127-69-1
• Azulene, 1,4-dimethyl-
• 1,4-Dimethylazulen
• DTXSID00423917
• FKBGSRCZHMNHGG-UHFFFAOYSA-N

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
CHEMBL2581	P07339	Cathepsin D	94.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.61%	90.24%
CHEMBL1907	P15144	Aminopeptidase N	87.37%	93.31%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.36%	93.65%
CHEMBL258	P06239	Tyrosine-protein kinase LCK	86.68%	94.56%
CHEMBL260	Q16539	MAP kinase p38 alpha	86.28%	97.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.69%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.20%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	82.53%	91.49%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.01%	90.93%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.06%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.02%	96.00%

Plants that contains it

• Calypogeia azurea
• Thapsia garganica

Cross-Links

• PubChem: 6429347
• LOTUS: LTS0133692
• wikiData: Q82236254