(1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde

Details

• Internal ID: 5be58e7e-5520-4319-aecf-cf4043f38567
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde
• InChI: InChI=1S/C15H20O3/c1-10-3-5-12-13(15(12,2)9-17)7-11(8-16)4-6-14(10)18/h7-8,12-13,17H,1,3-6,9H2,2H3/b11-7-/t12-,13+,15+/m1/s1
• InChI Key: DSSKHUXSDPLUFL-GVGGZLBUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.50

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.99%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.96%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.48%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.77%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.63%	95.89%

Plants that contains it

• Aristolochia kaempferi

Cross-Links

• PubChem: 100974493
• LOTUS: LTS0079649
• wikiData: Q104987996