alpha-Ferulene

Details

• Internal ID: de41dbf5-d784-4784-93d7-ab523afe7792
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids
• IUPAC Name: (1aS,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
• SMILES (Canonical): CC1CCCC2=CCC3C(C12C)C3(C)C
• SMILES (Isomeric): C[C@H]1CCCC2=CC[C@H]3[C@@H]([C@]12C)C3(C)C
• InChI: InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h8,10,12-13H,5-7,9H2,1-4H3/t10-,12-,13+,15+/m0/s1
• InChI Key: FOBXOZMHEKILEY-MUYACECFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.70

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.46%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.57%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.46%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.24%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.33%	93.99%
CHEMBL2581	P07339	Cathepsin D	84.26%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.65%	91.11%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	82.10%	91.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.92%	95.56%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 12309877
• LOTUS: LTS0173278
• wikiData: Q104375769