7-(2-Hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one

Details

• Internal ID: 11a44333-d072-4d1e-9f31-f6056c0af0a6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one
• SMILES (Canonical): CC1CCC(=O)C(=C)CCC(C=C1)C(C)(C)O
• SMILES (Isomeric): CC1CCC(=O)C(=C)CCC(C=C1)C(C)(C)O
• InChI: InChI=1S/C15H24O2/c1-11-5-8-13(15(3,4)17)9-7-12(2)14(16)10-6-11/h5,8,11,13,17H,2,6-7,9-10H2,1,3-4H3
• InChI Key: RJCCYTWCDOEWGM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80

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	97.45%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.93%	93.04%
CHEMBL4040	P28482	MAP kinase ERK2	83.93%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.26%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.22%	92.94%

Plants that contains it

• Eucalyptus globulus
• Litsea verticillata

Cross-Links

• PubChem: 85107178
• LOTUS: LTS0136006
• wikiData: Q105237359